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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 15:30:13 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242474

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine

Description

N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2-methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-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

HMDB0250514
     RDKit          3D
3-(2-Methoxybenzylamino)-2-phenylpiperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4257   -0.3244    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0514    2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.2433    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    0.0775    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.2578   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.5953   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.7581   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.5787   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.7880    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.3768    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.6780   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4186   -2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.0020   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.5158   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.3021   -1.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5261   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.1529    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.1856    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    1.5810    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    0.7215    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.5947    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.0210    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.6376    3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.4018    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.2727    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.2121    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    0.1210   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    0.7422   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.0827   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.7026    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.9094    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -1.0592    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9011   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.9709   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.6501   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.0757   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.5513   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.0686   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3756   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.1552   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.5456   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8722    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    2.6218    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    1.0769    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -1.3045    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.0574    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 16 41  1  0
 18 42  1  0
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 22 46  1  0
M  END


  Mrv1652308312117402D          

 22 24  0  0  0  0            999 V2000
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242474

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1CNC1CCCNC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3

> <INCHI_KEY>
DTQNEFOKTXXQKV-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.02077953061357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
3.259324689

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.813194157480217

> <JCHEM_POLAR_SURFACE_AREA>
33.29

> <JCHEM_REFRACTIVITY>
89.98760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250514
     RDKit          3D
3-(2-Methoxybenzylamino)-2-phenylpiperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4257   -0.3244    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0514    2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.2433    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    0.0775    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.2578   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.5953   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.7581   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.5787   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.7880    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.3768    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.6780   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4186   -2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.0020   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.5158   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.3021   -1.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5261   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.1529    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.1856    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    1.5810    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    0.7215    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.5947    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.0210    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.6376    3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.4018    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.2727    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.2121    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    0.1210   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    0.7422   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.0827   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.7026    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.9094    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -1.0592    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9011   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.9709   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.6501   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.0757   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.5513   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.0686   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3756   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.1552   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.5456   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8722    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    2.6218    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    1.0769    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -1.3045    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.0574    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8  3  1  0
 16 11  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
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 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0250514
HETATM    1  C1  UNL     1       4.426  -0.324   2.850  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.330   0.051   2.066  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.521   0.243   0.673  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.774   0.078   0.120  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.924   0.258  -1.244  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.865   0.595  -2.026  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.619   0.758  -1.436  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.445   0.579  -0.095  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.045   0.788   0.484  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.316  -0.377   0.202  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.721  -0.678  -0.584  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.378  -0.419  -2.085  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.404  -1.002  -2.996  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.797  -0.516  -2.684  1.00  0.00           C  
HETATM   15  N2  UNL     1      -2.731   0.302  -1.528  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.159  -0.526  -0.417  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.811  -0.153   0.830  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.198   1.186   1.006  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.906   1.581   2.114  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.277   0.722   3.115  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.907  -0.595   2.963  1.00  0.00           C  
HETATM   22  C19 UNL     1      -3.188  -1.021   1.844  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.080  -0.638   3.862  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.243   0.402   2.906  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.875  -1.273   2.392  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.640  -0.212   0.708  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.918   0.121  -1.684  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.974   0.742  -3.099  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.831   1.083  -2.138  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.581   1.703   0.087  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.195   0.909   1.557  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.416  -1.059   1.074  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.617  -1.901  -0.649  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.559  -0.971  -2.246  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.362   0.650  -2.274  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.318  -2.076  -3.145  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.162  -0.551  -4.021  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.232   0.069  -3.521  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.472  -1.376  -2.493  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.201   1.155  -1.677  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.699  -1.546  -0.696  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.912   1.872   0.223  1.00  0.00           H  
HETATM   43  H21 UNL     1      -4.193   2.622   2.210  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.843   1.077   3.998  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.190  -1.305   3.718  1.00  0.00           H  
HETATM   46  H24 UNL     1      -2.898  -2.057   1.736  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   32
CONECT   11   12   16   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40
CONECT   16   17   41
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   46
END

HMDB0250514
     RDKit          3D
3-(2-Methoxybenzylamino)-2-phenylpiperidine
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.4257   -0.3244    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0514    2.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    0.2433    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    0.0775    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9242    0.2578   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647    0.5953   -2.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.7581   -1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.5787   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    0.7880    0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -0.3768    0.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -0.6780   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -0.4186   -2.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -1.0020   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.5158   -2.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.3021   -1.5281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.5261   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -0.1529    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975    1.1856    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    1.5810    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2774    0.7215    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.5947    2.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.0210    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.6376    3.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    0.4018    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.2727    2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -0.2121    0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    0.1210   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9739    0.7422   -3.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    1.0827   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.7026    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950    0.9094    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164   -1.0592    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -1.9011   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588   -0.9709   -2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    0.6501   -2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -2.0757   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1615   -0.5513   -4.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.0686   -3.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717   -1.3756   -2.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.1552   -1.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.5456   -0.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120    1.8722    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    2.6218    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425    1.0769    3.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897   -1.3045    3.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981   -2.0574    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  8  3  1  0
 16 11  1  0
 22 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-Methoxybenzylamino)-2-phenylpiperidine	MeSH, HMDB

Chemical Formula

C₁₉H₂₄N₂O

Average Molecular Weight

296.414

Monoisotopic Molecular Weight

296.188863401

IUPAC Name

N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

Traditional Name

N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CNC1CCCNC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3

InChI Key

DTQNEFOKTXXQKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Anisole
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Alkyl aryl ether
3-aminopiperidine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azacycle
Ether
Secondary aliphatic amine
Secondary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	2.43	ALOGPS
logP	3.26	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	33.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.99 m³·mol⁻¹	ChemAxon
Polarizability	34.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.249	30932474
DeepCCS	[M-H]-	168.891	30932474
DeepCCS	[M-2H]-	201.777	30932474
DeepCCS	[M+Na]+	177.342	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	177.5	32859911
AllCCS	[M+Na]+	178.4	32859911
AllCCS	[M-H]-	178.3	32859911
AllCCS	[M+Na-2H]-	178.2	32859911
AllCCS	[M+HCOO]-	178.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	2549.8	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	2604.9	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	3365.7	Standard polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	2512.0	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	2503.3	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	3298.7	Standard polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	2531.1	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	2212.0	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	3208.8	Standard polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2749.6	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2798.2	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3460.6	Standard polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2720.8	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2752.5	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,1TBDMS,isomer #2	COC1=CC=CC=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3445.6	Standard polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2972.7	Semi standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2916.4	Standard non polar	33892256
(2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3395.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-02h9-1950000000-d3c895862edd86b93dfe	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 10V, Positive-QTOF	splash10-0002-0590000000-44e903ddace2825808d6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 20V, Positive-QTOF	splash10-03fs-2930000000-bb8d7d751d8d396985ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 40V, Positive-QTOF	splash10-01ox-6910000000-7a7e51123265636a014e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 10V, Negative-QTOF	splash10-0002-0690000000-b19b77926d757a2cb922	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 20V, Negative-QTOF	splash10-004i-0930000000-92d9be4dd4a945ece0f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine 40V, Negative-QTOF	splash10-002g-9610000000-f4f623d63083cc8d940f	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

10442029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18435769

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 (2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine (HMDB0242474)

MOL for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

3D MOL for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

3D SDF for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

3D-SDF for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

PDB for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

3D PDB for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

SMILES for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

INCHI for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

Structure for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

3D Structure for HMDB0242474 ((2-Methoxy-benzyl)-(2-phenyl-piperidin-3-yl)-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra