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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:20:41 UTC

Update Date

2021-09-26 22:55:20 UTC

HMDB ID

HMDB0246317

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline

Description

4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(2s)-2-aminopropyl]-n,3-dimethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 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

HMDB0246317
     RDKit          3D
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4115    0.3189   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.6379   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -0.3214   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.8613   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.1905   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.3296    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    0.7200    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.0320    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.2738   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.6093    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.8490    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.7825    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.1837    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.2980   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.3400   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.1048   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.5231   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5807   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.1358   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.8248    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.5756    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.0536    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.2362   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    1.2735   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.4721   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.5864    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.7797    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.4651    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4184    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.2528    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -2.1114    0.9354 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  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0246317
     RDKit          3D
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4115    0.3189   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.6379   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -0.3214   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.8613   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.1905   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.3296    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    0.7200    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.0320    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.2738   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.6093    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.8490    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.7825    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.1837    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.2980   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.3400   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.1048   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.5231   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5807   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.1358   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.8248    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.5756    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.0536    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.2362   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    1.2735   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.4721   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.5864    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.7797    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.4651    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4184    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.2528    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -2.1114    0.9354 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  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    3   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0246317
HETATM    1  C1  UNL     1       4.411   0.319  -1.294  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.678  -0.638  -0.497  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.341  -0.321  -0.136  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.754   0.861  -0.531  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.452   1.190  -0.190  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.319   0.330   0.571  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.688   0.720   0.906  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.753   0.032   0.116  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.648   0.274  -1.366  1.00  0.00           C  
HETATM   10  N2  UNL     1      -4.037   0.609   0.548  1.00  0.00           N  
HETATM   11  C9  UNL     1       0.271  -0.849   0.962  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.558  -1.782   1.786  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.569  -1.184   0.626  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.961   0.298  -2.320  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.307   1.340  -0.868  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.500   0.105  -1.313  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.145  -1.523  -0.212  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.302   1.581  -1.129  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.037   2.136  -0.527  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.834   1.825   0.746  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.946   0.576   1.991  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.843  -1.054   0.320  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.631   0.236  -1.759  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.073   1.273  -1.656  1.00  0.00           H  
HETATM   25  H12 UNL     1      -3.310  -0.472  -1.870  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.055   1.586   0.133  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.957   0.780   1.595  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.062  -2.465   1.086  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.157  -2.418   2.379  1.00  0.00           H  
HETATM   30  H17 UNL     1      -1.201  -1.253   2.484  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.031  -2.111   0.935  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17
CONECT    3    4    4   13
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   11
CONECT    7    8   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   26   27
CONECT   11   12   13   13
CONECT   12   28   29   30
CONECT   13   31
END

HMDB0246317
     RDKit          3D
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4115    0.3189   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -0.6379   -0.4972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -0.3214   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.8613   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    1.1905   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    0.3296    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    0.7200    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7534    0.0320    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.2738   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0369    0.6093    0.5475 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.8490    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -1.7825    1.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.1837    0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    0.2980   -2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3075    1.3400   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003    0.1048   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.5231   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.5807   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.1358   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.8248    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.5756    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425   -1.0536    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    0.2362   -1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    1.2735   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104   -0.4721   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0552    1.5864    0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568    0.7797    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -2.4651    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.4184    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -1.2528    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -2.1114    0.9354 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  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 11 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈N₂

Average Molecular Weight

178.279

Monoisotopic Molecular Weight

178.146998588

IUPAC Name

4-(2-aminopropyl)-N,3-dimethylaniline

Traditional Name

4-(2-aminopropyl)-N,3-dimethylaniline

CAS Registry Number

Not Available

SMILES

CNC1=CC(C)=C(CC(C)N)C=C1

InChI Identifier

InChI=1S/C11H18N2/c1-8-6-11(13-3)5-4-10(8)7-9(2)12/h4-6,9,13H,7,12H2,1-3H3

InChI Key

ADMXVTGQLULJGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
Phenylpropane
Aminotoluene
Phenylalkylamine
Aniline or substituted anilines
Aralkylamine
Toluene
Secondary aliphatic/aromatic amine
Secondary amine
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.17	ALOGPS
logP	1.79	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	38.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.94 m³·mol⁻¹	ChemAxon
Polarizability	21.72 Å³	ChemAxon
Number of Rings	1	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]+	145.259	30932474
DeepCCS	[M-H]-	142.389	30932474
DeepCCS	[M-2H]-	178.497	30932474
DeepCCS	[M+Na]+	153.997	30932474
AllCCS	[M+H]+	141.8	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.7	32859911
AllCCS	[M+Na]+	146.9	32859911
AllCCS	[M-H]-	145.2	32859911
AllCCS	[M+Na-2H]-	146.3	32859911
AllCCS	[M+HCOO]-	147.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.0389 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.07 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	879.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	262.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	117.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	295.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	308.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	777.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	264.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	805.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	201.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	226.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	387.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	366.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	112.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline	CNC1=CC(C)=C(CC(C)N)C=C1	2409.9	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline	CNC1=CC(C)=C(CC(C)N)C=C1	1599.2	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline	CNC1=CC(C)=C(CC(C)N)C=C1	1639.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1	1761.3	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1	1799.8	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C)C(C)=C1	2109.1	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N	1683.1	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N	1836.4	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N	2130.8	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C	1771.5	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C	1892.8	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N[Si](C)(C)C	1929.7	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	1944.3	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	1982.9	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)C(C)=C1	2139.8	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C	1959.6	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C	2054.5	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C)=CC=C1CC(C)N([Si](C)(C)C)[Si](C)(C)C	1969.1	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1	2023.1	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1	1997.6	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #1	CNC1=CC=C(CC(C)N[Si](C)(C)C(C)(C)C)C(C)=C1	2231.9	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N	1898.8	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N	2024.8	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,1TBDMS,isomer #2	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N	2254.6	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C	2234.8	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C	2294.3	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N[Si](C)(C)C(C)(C)C	2211.5	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2411.8	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2387.3	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,2TBDMS,isomer #2	CNC1=CC=C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)=C1	2321.5	Standard polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2649.4	Semi standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2640.1	Standard non polar	33892256
4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline,3TBDMS,isomer #1	CC1=CC(N(C)[Si](C)(C)C(C)(C)C)=CC=C1CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2316.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-8900000000-b8dafc8581744d1f4e2b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 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 - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 10V, Positive-QTOF	splash10-004i-0900000000-e83a36ac5f209c056c46	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 20V, Positive-QTOF	splash10-0230-0900000000-c50034339ca91d4ec41c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 40V, Positive-QTOF	splash10-0gi3-5900000000-24f1649b314a8ec6352f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 10V, Negative-QTOF	splash10-004i-0900000000-afda527363681e7c2656	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 20V, Negative-QTOF	splash10-003r-0900000000-a3345e50d1527764d724	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline 40V, Negative-QTOF	splash10-014i-1900000000-91a94e5e2e21bf6b8704	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

8210745

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10035180

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 4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline (HMDB0246317)

MOL for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

3D MOL for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

3D SDF for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

3D-SDF for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

PDB for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

3D PDB for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

SMILES for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

INCHI for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

Structure for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

3D Structure for HMDB0246317 (4-[(2S)-2-Aminopropyl]-N,3-dimethylaniline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra