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Showing metabocard for N,N-Dimethylphenethylamine (HMDB0032243)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:41 UTC
Update Date2023-02-21 17:21:47 UTC
HMDB IDHMDB0032243
Secondary Accession Numbers
  • HMDB32243
Metabolite Identification
Common NameN,N-Dimethylphenethylamine
DescriptionN,N-Dimethylphenethylamine, also known as N,N,alpha-trimethyl-benzylamine or 1-dimethylamino-1-phenylethane, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Based on a literature review very few articles have been published on N,N-Dimethylphenethylamine.
Structure
Data?1677000107
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032243 (N,N-Dimethylphenethylamine)


  Mrv0541 05061306252D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032243 (N,N-Dimethylphenethylamine)

HMDB0032243
     RDKit          3D
N,N-Dimethylphenethylamine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.8974   -1.7952   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.4732    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.0346    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.8548   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4029   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.8694   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6863    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    1.2289    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.4572    0.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.0247    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    0.9019   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.0703    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -2.6222    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.7301   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.7052    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.8549   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.0802   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    1.2281   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.6835    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.9373    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.8479    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.7400    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.5333   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.0157   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.4794   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.5367   -1.4090 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
  2  9  1  0
  9 10  1  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0032243 (N,N-Dimethylphenethylamine)


  Mrv0541 05061306252D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032243

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3

> <INCHI_KEY>
BVURNMLGDQYNAF-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09451070660529

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl(1-phenylethyl)amine

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.331217607666666

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.269795791023926

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
49.0195

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylamine, N,N,α-trimethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032243 (N,N-Dimethylphenethylamine)

HMDB0032243
     RDKit          3D
N,N-Dimethylphenethylamine
 26 26  0  0  0  0  0  0  0  0999 V2000
   -0.8974   -1.7952   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.4732    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.0346    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190   -0.8548   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.4029   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    0.8694   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.6863    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    1.2289    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    0.4572    0.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    0.0247    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967    0.9019   -1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.0703    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810   -2.6222    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -1.7301   -1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602   -0.7052    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176   -1.8549   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -1.0802   -1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    1.2281   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.6835    0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413    1.9373    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4706    0.8479    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.7400    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4008   -0.5333   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    0.0157   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240    1.4794   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.5367   -1.4090 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
  2  9  1  0
  9 10  1  0
  9 11  1  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0032243 (N,N-Dimethylphenethylamine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
CONECT    1    9                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    1   10   11                                                  
CONECT   10    7    8    9                                                  
CONECT   11    2    3    9                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032243 (N,N-Dimethylphenethylamine)

COMPND    HMDB0032243
HETATM    1  C1  UNL     1      -0.897  -1.795  -0.145  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.556  -0.473   0.554  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.802  -0.035   0.266  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.719  -0.855  -0.352  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.019  -0.403  -0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.407   0.869  -0.263  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.494   1.686   0.351  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.226   1.229   0.603  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.581   0.457   0.233  1.00  0.00           N  
HETATM   10  C9  UNL     1      -2.856   0.025   0.729  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.597   0.902  -1.126  1.00  0.00           C  
HETATM   12  H1  UNL     1      -1.948  -2.070   0.013  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.281  -2.622   0.256  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.721  -1.730  -1.239  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.660  -0.705   1.654  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.418  -1.855  -0.629  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.717  -1.080  -1.104  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.431   1.228  -0.471  1.00  0.00           H  
HETATM   19  H8  UNL     1       2.788   2.684   0.633  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.541   1.937   1.101  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.471   0.848   1.142  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.718  -0.740   1.548  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.401  -0.533  -0.079  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.599   0.016  -1.791  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.524   1.479  -1.352  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.754   1.537  -1.409  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    9   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8   20
CONECT    9   10   11
CONECT   10   21   22   23
CONECT   11   24   25   26
END
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SMILES for HMDB0032243 (N,N-Dimethylphenethylamine)

CC(N(C)C)C1=CC=CC=C1
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INCHI for HMDB0032243 (N,N-Dimethylphenethylamine)

InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(alpha -Methylbenzyl)dimethylamineHMDB
(alpha-Methylbenzyl)dimethylamineHMDB
(R)-(+)-N,N-Dimethyl-1-phenethylamineHMDB
(S)-(-)-N,N-Dimethyl-1-phenethylamineHMDB
(S)-N,N,alpha-TrimethylbenzylamineHMDB
1-Dimethylamino-1-phenylethaneHMDB
alpha-MethylbenzyldimethylamineHMDB
Benzenemethanamine, N,N,alpha-trimethyl- (9ci)HMDB
Dimethyl-benzeneethanamineHMDB
DimethylaminoethylbenzeneHMDB
N, N-Dimethyl-alpha -phenylethylamineHMDB
N,N'-dimethyl-alpha-methylbenzylamineHMDB
N,N,alpha-Trimethyl-benzenemethanamineHMDB
N,N,alpha-Trimethyl-benzylamineHMDB
N,N,alpha-TrimethylbenzylamineHMDB
N,N-Dimethyl-2-phenethylamineHMDB
N,N-Dimethyl-2-phenylethanamineHMDB
N,N-Dimethyl-alpha -methylbenzylamineHMDB
N,N-Dimethyl-alpha-methylbenzylamineHMDB
N,N-Dimethyl-alpha-phenylethylamineHMDB
N,N-Dimethyl-beta -phenethylamineHMDB
N,N-Dimethyl-phenethylamineHMDB
N,N-DimethylbenzeneethanamineHMDB
N-PhenethyldimethylamineHMDB
Phenylethylamine, N,N-dimethylHMDB
R-(+)-N,N-Dimethyl-1-phenylethylamineHMDB
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Namedimethyl(1-phenylethyl)amine
Traditional Namebenzylamine, N,N,α-trimethyl-
CAS Registry Number2449-49-2
SMILES
CC(N(C)C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H15N/c1-9(11(2)3)10-7-5-4-6-8-10/h4-9H,1-3H3
InChI KeyBVURNMLGDQYNAF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.25 g/LALOGPS
logP2.32ALOGPS
logP2.33ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)9.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.02 m³·mol⁻¹ChemAxon
Polarizability18.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.36831661259
DarkChem[M-H]-130.55431661259
DeepCCS[M+H]+134.3930932474
DeepCCS[M-H]-131.3330932474
DeepCCS[M-2H]-168.19930932474
DeepCCS[M+Na]+143.71930932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.032859911
AllCCS[M+NH4]+135.832859911
AllCCS[M+Na]+137.032859911
AllCCS[M-H]-134.832859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-138.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N-DimethylphenethylamineCC(N(C)C)C1=CC=CC=C11345.1Standard polar33892256
N,N-DimethylphenethylamineCC(N(C)C)C1=CC=CC=C11148.5Standard non polar33892256
N,N-DimethylphenethylamineCC(N(C)C)C1=CC=CC=C11133.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Dimethylphenethylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-053u-8900000000-9c8637303d97d186ed8d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Dimethylphenethylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 10V, Positive-QTOFsplash10-0udi-0900000000-b6fe021ea48e2c00d2812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 20V, Positive-QTOFsplash10-0udi-1900000000-6890c5f9d761afeda7db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 40V, Positive-QTOFsplash10-05ir-9300000000-ec04fbba27fe76ded9ea2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 10V, Negative-QTOFsplash10-0002-0900000000-56df752dc02f1194db892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 20V, Negative-QTOFsplash10-0002-0900000000-4458faa04845faa0fd712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 40V, Negative-QTOFsplash10-004i-9200000000-c7e35b3ee2bf16d405082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 10V, Positive-QTOFsplash10-0a4i-0900000000-90cb504f2803b16c3a992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 20V, Positive-QTOFsplash10-0a4i-5900000000-33726f90e26cb28662f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 40V, Positive-QTOFsplash10-056u-9500000000-8472528914adaf053b082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 10V, Negative-QTOFsplash10-0002-1900000000-39af89787ac16349ed582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 20V, Negative-QTOFsplash10-0fba-4900000000-ba742b8619d86015b2ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,N-Dimethylphenethylamine 40V, Negative-QTOFsplash10-004i-9200000000-4b29cd5ef17fc8b5fe7c2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009330
KNApSAcK IDC00042759
Chemspider ID78048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN,N-Dimethylphenethylamine
METLIN IDNot Available
PubChem Compound86536
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .