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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:45:42 UTC

Update Date

2023-02-21 17:29:01 UTC

HMDB ID

HMDB0041880

Secondary Accession Numbers

HMDB41880

Metabolite Identification

Common Name

Dimethylamphetamine

Description

Dimethylamphetamine (Metrotonin), also referred to as dimetamfetamine and N,N-dimethylamphetamine, is a stimulant drug of the phenethylamine and amphetamine chemical classes. Dimethylamphetamine has weaker stimulant effects than amphetamine or methamphetamine and is considerably less addictive and less neurotoxic compared to methamphetamine. However, it still retains some mild stimulant effects and abuse potential, and is a Schedule I controlled drug.

Structure

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

HMDB0041880
     RDKit          3D
Dimethylamphetamine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.9137    1.2799    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.1024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2519   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.0345   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.1147   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.9107    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.3099    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.3845   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    1.1992   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.4316   -0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.2914   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.5764    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.6373    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    1.2496    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.0181    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.7975    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.4695   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.2794   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.1116    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.7843    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.4477    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.3428   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.0659   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.3629   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.2283   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.1384   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.2930    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -2.2878   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -2.1727    1.0003 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  9  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

HMDB0041880
     RDKit          3D
Dimethylamphetamine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.9137    1.2799    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.1024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2519   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.0345   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.1147   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.9107    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.3099    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.3845   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    1.1992   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.4316   -0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.2914   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.5764    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.6373    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    1.2496    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.0181    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.7975    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.4695   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.2794   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.1116    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.7843    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.4477    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.3428   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.0659   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.3629   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.2283   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.1384   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.2930    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -2.2878   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -2.1727    1.0003 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  9  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         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   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9   10   11                                                       
CONECT   10    1    9   12                                                  
CONECT   11    7    8    9                                                  
CONECT   12    2    3   10                                                  
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0041880
HETATM    1  C1  UNL     1      -0.914   1.280   0.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.961  -0.102   0.100  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.048  -0.252  -1.012  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.435  -0.034  -0.526  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.150  -1.115  -0.023  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.436  -0.911   0.428  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.066   0.310   0.413  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.341   1.384  -0.093  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.055   1.199  -0.549  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.274  -0.432  -0.218  1.00  0.00           N  
HETATM   11  C10 UNL     1      -3.010   0.291  -1.148  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.857  -1.576   0.373  1.00  0.00           C  
HETATM   13  H1  UNL     1       0.104   1.637   0.925  1.00  0.00           H  
HETATM   14  H2  UNL     1      -1.451   1.250   1.709  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.484   2.018   0.096  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.605  -0.797   0.915  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.191   0.469  -1.842  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.005  -1.279  -1.417  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.699  -2.112   0.015  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.969  -1.784   0.819  1.00  0.00           H  
HETATM   21  H9  UNL     1       5.078   0.448   0.773  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.849   2.343  -0.100  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.527   2.066  -0.938  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.170   1.363  -0.846  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.603   0.228  -2.175  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.050  -0.138  -1.202  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.746  -1.293   1.001  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.268  -2.288  -0.385  1.00  0.00           H  
HETATM   29  H17 UNL     1      -2.168  -2.173   1.000  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   10   16
CONECT    3    4   17   18
CONECT    4    5    5    9
CONECT    5    6   19
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   23
CONECT   10   11   12
CONECT   11   24   25   26
CONECT   12   27   28   29
END

HMDB0041880
     RDKit          3D
Dimethylamphetamine
 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.9137    1.2799    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.1024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477   -0.2519   -1.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.0345   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.1147   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357   -0.9107    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    0.3099    0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.3845   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552    1.1992   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2743   -0.4316   -0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.2914   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.5764    0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.6373    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    1.2496    1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    2.0181    0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.7975    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.4695   -1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -1.2794   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.1116    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688   -1.7843    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.4477    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    2.3428   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.0659   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.3629   -0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    0.2283   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0502   -0.1384   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457   -1.2930    1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -2.2878   -0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -2.1727    1.0003 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 10 12  1  0
  9  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-2-dimethylamino-propan	HMDB
1-Phenyl-2-dimethylaminopropane	HMDB
2-Dimethylamino-1-phenylpropane	HMDB
alpha-Phenyl-beta-dimethylaminopropane	HMDB
N,N,alpha-Trimethyl-phenethylamine	HMDB
N,N,alpha-Trimethylphenethylamine	HMDB
N,N-Dimethylamphetamine	HMDB
Dimethylamphetamine, (+-)-isomer	HMDB
Metrotonin	HMDB
Dimetamfetamine	HMDB
Dimethylamphetamine hydrochloride, (+-)-isomer	HMDB
N-Methyl-methamphetamine	HMDB
Dimethylamphetamine hydrochloride, (S)-isomer	HMDB
Dimethylamphetamine, (R)-isomer	HMDB
Dimethylamphetamine, (S)-isomer	HMDB
Perneurin	HMDB
Dimephenopan	HMDB
Dimethylamphetamine hydrochloride	HMDB
(S)-N,N,alpha-Trimethylbenzeneethanamine	HMDB
Dimethylamphetamine	MeSH

Chemical Formula

C₁₁H₁₇N

Average Molecular Weight

163.2594

Monoisotopic Molecular Weight

163.136099549

IUPAC Name

dimethyl(1-phenylpropan-2-yl)amine

Traditional Name

dimetamfetamine

CAS Registry Number

4075-96-1

SMILES

CC(CC1=CC=CC=C1)N(C)C

InChI Identifier

InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3

InChI Key

OBDSVYOSYSKVMX-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
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041880)

Source

Exogenous

Exogenous (HMDB: HMDB0041880)

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
Water Solubility	0.4 g/L	ALOGPS
logP	2.57	ALOGPS
logP	2.62	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.77 m³·mol⁻¹	ChemAxon
Polarizability	19.94 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
DarkChem	[M+H]+	138.191	31661259
DarkChem	[M-H]-	133.885	31661259
DeepCCS	[M+H]+	139.203	30932474
DeepCCS	[M-H]-	136.537	30932474
DeepCCS	[M-2H]-	172.47	30932474
DeepCCS	[M+Na]+	147.958	30932474
AllCCS	[M+H]+	136.2	32859911
AllCCS	[M+H-H2O]+	131.8	32859911
AllCCS	[M+NH4]+	140.2	32859911
AllCCS	[M+Na]+	141.4	32859911
AllCCS	[M-H]-	140.4	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	143.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.96 minutes	32390414
Predicted by Siyang on May 30, 2022	9.949 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.94 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	54.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	874.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	129.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	310.0 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	367.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	557.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	948.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	236.1 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	936.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	423.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	426.1 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	10.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylamphetamine	CC(CC1=CC=CC=C1)N(C)C	1523.3	Standard polar	33892256
Dimethylamphetamine	CC(CC1=CC=CC=C1)N(C)C	1254.4	Standard non polar	33892256
Dimethylamphetamine	CC(CC1=CC=CC=C1)N(C)C	1241.3	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

18847

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dimethylamphetamine

METLIN ID

Not Available

PubChem Compound

20006

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

Not Available

Showing metabocard for Dimethylamphetamine (HMDB0041880)

MOL for HMDB0041880 (Dimethylamphetamine)

3D MOL for HMDB0041880 (Dimethylamphetamine)

3D SDF for HMDB0041880 (Dimethylamphetamine)

3D-SDF for HMDB0041880 (Dimethylamphetamine)

PDB for HMDB0041880 (Dimethylamphetamine)

3D PDB for HMDB0041880 (Dimethylamphetamine)

SMILES for HMDB0041880 (Dimethylamphetamine)

INCHI for HMDB0041880 (Dimethylamphetamine)

Structure for HMDB0041880 (Dimethylamphetamine)

3D Structure for HMDB0041880 (Dimethylamphetamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized