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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:08:30 UTC

Update Date

2021-09-26 23:10:19 UTC

HMDB ID

HMDB0255494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine

Description

N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Based on a literature review very few articles have been published on N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-methoxy-3-phenethoxyphenethyl)-n-propylpropan-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112117082D          

 26 27  0  0  0  0            999 V2000
    2.4454   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -5.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0255494
     RDKit          3D
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.6458   -0.2668    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.4445    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.7983    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.2560   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.2362   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.7825   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.2239   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.3793    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.7570    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.7157    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.3233    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.2478    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.5593    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.4593    2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    1.0900    4.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.0576    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.7512    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -1.3796   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -2.0995   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -1.1912   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.5459   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.3137   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    0.5362   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -0.1071   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.9515   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0210    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.2944    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -1.3157    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -0.3228    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.4047    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.1254    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    1.4602    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    1.4811   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -2.0567   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -1.8192   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -0.3910   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.6685   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    1.2555   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -0.0254   -4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    0.1630   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -1.3760    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -0.3681    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.7710   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.7130    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.8636    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7421    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1247    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    1.1795    4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.5357    4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -2.1021   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.6193   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -2.9374   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.5499   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -0.7181   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.8309   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854    1.2127   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658    0.0859    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -1.4576    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.4768   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  2  0
 26 10  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END


  Mrv1652309112117082D          

 26 27  0  0  0  0            999 V2000
    2.4454   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -8.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -5.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -4.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1079   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255494

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3

> <INCHI_KEY>
YBLIQJGXRLZBCZ-UHFFFAOYSA-N

> <FORMULA>
C23H33NO2

> <MOLECULAR_WEIGHT>
355.522

> <EXACT_MASS>
355.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11066244764263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.659756278333334

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.215456262036334

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
110.19490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255494
     RDKit          3D
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.6458   -0.2668    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.4445    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.7983    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.2560   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.2362   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.7825   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.2239   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.3793    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.7570    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.7157    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.3233    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.2478    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.5593    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.4593    2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    1.0900    4.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.0576    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.7512    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -1.3796   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -2.0995   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -1.1912   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.5459   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.3137   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    0.5362   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -0.1071   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.9515   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0210    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.2944    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -1.3157    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -0.3228    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.4047    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.1254    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    1.4602    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    1.4811   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -2.0567   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -1.8192   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -0.3910   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.6685   -3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933    1.2555   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -0.0254   -4.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490    0.1630   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -1.3760    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -0.3681    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306    0.7710   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.7130    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.8636    2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    1.7421    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1247    4.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    1.1795    4.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.5357    4.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -2.1021   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.6193   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -2.9374   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.5499   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -0.7181   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7345    0.8309   -3.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854    1.2127   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7658    0.0859    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -1.4576    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -0.4768   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16 26  2  0
 26 10  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 15 47  1  0
 15 48  1  0
 15 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 26 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.565 -17.861   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -16.527   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875 -16.527   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.645 -15.194   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.875 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565 -12.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.185 -15.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.955 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.495 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265 -12.526   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.805 -12.526   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.575 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.805 -15.194   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265 -15.194   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.115 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.885 -15.194   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.575 -11.193   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.115 -11.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.885  -9.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.425  -9.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.195  -8.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.735  -8.525   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.505  -9.859   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.735 -11.193   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.195 -11.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0255494
HETATM    1  C1  UNL     1      -5.646  -0.267   2.018  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.946   0.444   0.720  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.630   0.798   0.060  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.802  -0.256  -0.252  1.00  0.00           N  
HETATM    5  C4  UNL     1      -4.045  -1.236  -1.186  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.025  -0.783  -2.609  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.077   0.224  -2.983  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.585  -0.379   0.511  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.680   0.757   0.159  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.393   0.716   0.897  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.196   1.323   2.106  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.017   1.248   2.756  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.086   0.559   2.222  1.00  0.00           C  
HETATM   14  O1  UNL     1       3.322   0.459   2.843  1.00  0.00           O  
HETATM   15  C13 UNL     1       3.514   1.090   4.089  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.883  -0.058   0.992  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.962  -0.751   0.455  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.773  -1.380  -0.800  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.034  -2.100  -1.245  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.177  -1.191  -1.370  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.449  -0.546  -2.546  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.511   0.314  -2.711  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.354   0.536  -1.614  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.096  -0.107  -0.411  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.029  -0.951  -0.297  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.658   0.021   0.340  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.907   0.294   2.610  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.355  -1.316   1.812  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.567  -0.323   2.657  1.00  0.00           H  
HETATM   30  H4  UNL     1      -6.452   1.405   0.949  1.00  0.00           H  
HETATM   31  H5  UNL     1      -6.615  -0.125   0.070  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.116   1.460   0.835  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.828   1.481  -0.768  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.255  -2.057  -1.106  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.995  -1.819  -1.063  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.009  -0.391  -2.906  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.201  -1.668  -3.297  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.693   1.255  -3.068  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.516  -0.025  -4.010  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.949   0.163  -2.302  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.137  -1.376   0.308  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.844  -0.368   1.590  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.431   0.771  -0.924  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.164   1.713   0.377  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.029   1.864   2.530  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.159   1.742   3.727  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.122   2.125   4.124  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.611   1.180   4.333  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.989   0.536   4.910  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.936  -2.102  -0.799  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.563  -0.619  -1.599  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.202  -2.937  -0.541  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.792  -2.550  -2.232  1.00  0.00           H  
HETATM   54  H28 UNL     1       4.797  -0.718  -3.398  1.00  0.00           H  
HETATM   55  H29 UNL     1       6.735   0.831  -3.637  1.00  0.00           H  
HETATM   56  H30 UNL     1       8.185   1.213  -1.755  1.00  0.00           H  
HETATM   57  H31 UNL     1       7.766   0.086   0.416  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.822  -1.458   0.639  1.00  0.00           H  
HETATM   59  H33 UNL     1       0.543  -0.477  -0.623  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    8
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7   38   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   11   26
CONECT   11   12   45
CONECT   12   13   13   46
CONECT   13   14   16
CONECT   14   15
CONECT   15   47   48   49
CONECT   16   17   26   26
CONECT   17   18
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   21   21   25
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   24   56
CONECT   24   25   25   57
CONECT   25   58
CONECT   26   59
END

HMDB0255494
     RDKit          3D
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.6458   -0.2668    2.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455    0.4445    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    0.7983    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8017   -0.2560   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.2362   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -0.7825   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    0.2239   -2.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -0.3793    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    0.7570    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    0.7157    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.3233    2.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    1.2478    2.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    0.5593    2.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3223    0.4593    2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    1.0900    4.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -0.0576    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   -0.7512    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -1.3796   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0336   -2.0995   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -1.1912   -1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4493   -0.5459   -2.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113    0.3137   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3535    0.5362   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962   -0.1071   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -0.9515   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583    0.0210    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.2944    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -1.3157    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5671   -0.3228    2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4519    1.4047    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6146   -0.1254    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164    1.4602    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    1.4811   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -2.0567   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -1.8192   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089   -0.3910   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4306    0.7710   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    1.7130    0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Dipropyl-2-(4-methoxy-3-(2-phenylethoxy)phenyl)ethylamine monohydrochloride	MeSH

Chemical Formula

C₂₃H₃₃NO₂

Average Molecular Weight

355.522

Monoisotopic Molecular Weight

355.251129307

IUPAC Name

{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine

Traditional Name

{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}dipropylamine

CAS Registry Number

Not Available

SMILES

CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1

InChI Identifier

InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3

InChI Key

YBLIQJGXRLZBCZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Aralkylamine
Alkyl aryl ether
Tertiary aliphatic amine
Tertiary amine
Ether
Amine
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	5.66	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	110.19 m³·mol⁻¹	ChemAxon
Polarizability	43.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	191.037	30932474
DeepCCS	[M-H]-	188.505	30932474
DeepCCS	[M-2H]-	221.903	30932474
DeepCCS	[M+Na]+	197.658	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine	CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1	3385.5	Standard polar	33892256
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine	CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1	2624.8	Standard non polar	33892256
N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine	CCCN(CCC)CCC1=CC(OCCC2=CC=CC=C2)=C(OC)C=C1	2583.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vo-9473000000-57582a78171a98366fd3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8017311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9841596

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine (HMDB0255494)

MOL for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

3D MOL for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

3D SDF for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

3D-SDF for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

PDB for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

3D PDB for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

SMILES for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

INCHI for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

Structure for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

3D Structure for HMDB0255494 (N-(4-Methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra