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Showing metabocard for N-Propylamphetamine (HMDB0255237)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:49:00 UTC
Update Date2021-09-26 23:09:52 UTC
HMDB IDHMDB0255237
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Propylamphetamine
DescriptionN-Propylamphetamine 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 a significant number of articles have been published on N-Propylamphetamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-propylamphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Propylamphetamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255237 (N-Propylamphetamine)


  Mrv1652309112116492D          

 13 13  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0255237 (N-Propylamphetamine)

HMDB0255237
     RDKit          3D
N-Propylamphetamine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6929    1.7275   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    1.6067   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.1678   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.0377    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.3047    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3096    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.3294    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4288    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.8690    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.6415    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.1078   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.2073   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.9774   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.7630   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.4264   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.9954   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    2.3026   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.8330    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -0.4597   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.0389   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.3732    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -1.6319   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -1.9808    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.5488   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -3.2670    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -2.3575    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.0114    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.2915    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.6852    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    1.6920   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.6498   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -2.0171   -0.6564 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END
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3D SDF for HMDB0255237 (N-Propylamphetamine)


  Mrv1652309112116492D          

 13 13  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255237

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNC(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3

> <INCHI_KEY>
SNPGTHLGFHVIDA-UHFFFAOYSA-N

> <FORMULA>
C12H19N

> <MOLECULAR_WEIGHT>
177.291

> <EXACT_MASS>
177.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16075875095825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-phenylpropan-2-yl)(propyl)amine

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.116161224999999

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.426328393969001

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
57.75240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
d-N-propylamphetamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0255237 (N-Propylamphetamine)

HMDB0255237
     RDKit          3D
N-Propylamphetamine
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6929    1.7275   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    1.6067   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.1678   -0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    0.0377    0.1215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.3047    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3096    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683   -1.3294    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403   -0.4288    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009    0.8690    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    1.6415    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    1.1078   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -0.2073   -0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.9774   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558    2.7630   -1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6066    1.4264   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    0.9954   -2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    2.3026   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158    1.8330    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -0.4597   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.0389   -1.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.3732    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -1.6319   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -1.9808    1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -2.5488   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -3.2670    0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -2.3575    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871   -1.0114    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.2915    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660    2.6852    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    1.6920   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6388   -0.6498   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -2.0171   -0.6564 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
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
M  END
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PDB for HMDB0255237 (N-Propylamphetamine)

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       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0255237 (N-Propylamphetamine)

COMPND    HMDB0255237
HETATM    1  C1  UNL     1      -3.693   1.727  -1.605  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.495   1.607  -0.691  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.029   0.168  -0.747  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.880   0.038   0.121  1.00  0.00           N  
HETATM    5  C4  UNL     1      -0.348  -1.305   0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.343  -2.310   0.697  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.868  -1.329   1.025  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.940  -0.429   0.563  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.101   0.869   0.919  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.137   1.641   0.435  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.076   1.108  -0.455  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.908  -0.207  -0.813  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.871  -0.977  -0.327  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.756   2.763  -1.977  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.607   1.426  -1.043  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.552   0.995  -2.426  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.686   2.303  -1.026  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.816   1.833   0.352  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.883  -0.460  -0.389  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.778  -0.039  -1.806  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.109   0.373   1.081  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.124  -1.632  -0.891  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.710  -1.981   1.669  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.135  -2.549  -0.033  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.780  -3.267   0.870  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.261  -2.358   1.065  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.587  -1.011   2.044  1.00  0.00           H  
HETATM   28  H15 UNL     1       1.375   1.292   1.612  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.266   2.685   0.723  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.894   1.692  -0.846  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.639  -0.650  -1.515  1.00  0.00           H  
HETATM   32  H19 UNL     1       2.800  -2.017  -0.656  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21
CONECT    5    6    7   22
CONECT    6   23   24   25
CONECT    7    8   26   27
CONECT    8    9    9   13
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   31
CONECT   13   32
END
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SMILES for HMDB0255237 (N-Propylamphetamine)

CCCNC(C)CC1=CC=CC=C1
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INCHI for HMDB0255237 (N-Propylamphetamine)

InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
D-N-Propylamphetamin hydrochloride, (S)-isomerHMDB
D-N-PropylamphetamineHMDB
D-N-Propylamphetamine hydrochlorideHMDB
D-N-Propylamphetamine hydrochloride, (+-)-isomerHMDB
D-N-Propylamphetamine hydrochloride, (R)-isomerHMDB
D-N-Propylamphetamine, (+-)-isomerHMDB
D-N-Propylamphetamine, (R)-isomerHMDB
D-N-Propylamphetamine, (S)-isomerHMDB
Dextro-N-propylamphetamineHMDB
Chemical FormulaC12H19N
Average Molecular Weight177.291
Monoisotopic Molecular Weight177.151749616
IUPAC Name(1-phenylpropan-2-yl)(propyl)amine
Traditional Named-N-propylamphetamine
CAS Registry NumberNot Available
SMILES
CCCNC(C)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3
InChI KeySNPGTHLGFHVIDA-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • 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
logP3.18ALOGPS
logP3.12ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)10.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.75 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.49730932474
DeepCCS[M-H]-139.66930932474
DeepCCS[M-2H]-177.31530932474
DeepCCS[M+Na]+152.89830932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-147.132859911
AllCCS[M+Na-2H]-148.232859911
AllCCS[M+HCOO]-149.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.7653 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.51 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1258.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid141.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid171.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid92.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid358.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid369.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)120.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid889.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid373.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid934.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid290.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate300.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA308.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-PropylamphetamineCCCNC(C)CC1=CC=CC=C11668.4Standard polar33892256
N-PropylamphetamineCCCNC(C)CC1=CC=CC=C11316.0Standard non polar33892256
N-PropylamphetamineCCCNC(C)CC1=CC=CC=C11328.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Propylamphetamine,1TMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C1513.6Semi standard non polar33892256
N-Propylamphetamine,1TMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C1540.5Standard non polar33892256
N-Propylamphetamine,1TMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C1826.6Standard polar33892256
N-Propylamphetamine,1TBDMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1762.0Semi standard non polar33892256
N-Propylamphetamine,1TBDMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1779.5Standard non polar33892256
N-Propylamphetamine,1TBDMS,isomer #1CCCN(C(C)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1957.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Propylamphetamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-052u-9400000000-b2211ed11fb98920091e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Propylamphetamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID93484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropylamphetamine
METLIN IDNot Available
PubChem Compound103544
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. 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 ]