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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:04:48 UTC

Update Date

2021-09-26 22:54:52 UTC

HMDB ID

HMDB0246038

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N-Dimethyl-3,4-methylenedioxyamphetamine

Description

N,N-Dimethyl-3,4-methylenedioxyamphetamine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on N,N-Dimethyl-3,4-methylenedioxyamphetamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethyl-3,4-methylenedioxyamphetamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethyl-3,4-methylenedioxyamphetamine 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

HMDB0246038
     RDKit          3D
N,N-Dimethyl-3,4-methylenedioxyamphetamine
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.1612    1.3372    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.0511    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.0656   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.8769    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.4731    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.2959    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5022    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1044   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.0810   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.8337   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0479   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.1285    0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.3319    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.3571   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.4736    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.3964   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.1253    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.5387    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.0633    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -0.9819   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.0674    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.1186    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.7620    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.4284   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.1110   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.9405    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.5878   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.1707   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.5360   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.8005    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.3244    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.1866    1.3024 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
  9  4  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END


  Mrv1652309112101052D          

 15 16  0  0  0  0            999 V2000
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246038

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CC1=CC2=C(OCO2)C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3

> <INCHI_KEY>
JEJGUIDNYBAPGN-UHFFFAOYSA-N

> <FORMULA>
C12H17NO2

> <MOLECULAR_WEIGHT>
207.273

> <EXACT_MASS>
207.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.482918126769697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.2431122803333325

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.425248883730818

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
59.54140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246038
     RDKit          3D
N,N-Dimethyl-3,4-methylenedioxyamphetamine
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.1612    1.3372    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.0511    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.0656   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.8769    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.4731    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.2959    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5022    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1044   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.0810   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.8337   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0479   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.1285    0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.3319    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.3571   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.4736    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.3964   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.1253    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.5387    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.0633    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -0.9819   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.0674    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.1186    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.7620    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.4284   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.1110   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.9405    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.5878   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.1707   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.5360   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.8005    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.3244    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.1866    1.3024 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
  9  4  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  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       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       7.865   1.303   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0246038
HETATM    1  C1  UNL     1      -1.161   1.337   0.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.524  -0.051   0.535  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.670  -1.066  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.770  -0.877   0.070  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.434  -1.473   1.121  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.783  -1.296   1.339  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.518  -0.502   0.493  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.874   0.104  -0.566  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.510  -0.081  -0.777  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.853   0.834  -1.238  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.973   1.048  -0.377  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.875  -0.128   0.441  1.00  0.00           O  
HETATM   13  N1  UNL     1      -2.904  -0.332   0.290  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.302  -0.357  -1.079  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.821   0.474   1.051  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.366   1.396  -1.039  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.707   2.125   0.621  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.078   1.539   0.205  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.374  -0.063   1.644  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.905  -0.982  -1.257  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.938  -2.067   0.236  1.00  0.00           H  
HETATM   22  H7  UNL     1       0.906  -2.119   1.830  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.314  -1.762   2.166  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.069   0.428  -1.632  1.00  0.00           H  
HETATM   25  H10 UNL     1       5.917   1.111  -0.912  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.734   1.940   0.229  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.140   0.588  -1.632  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.887  -1.171  -1.686  1.00  0.00           H  
HETATM   29  H14 UNL     1      -4.418  -0.536  -1.076  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.400   0.801   2.038  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.236   1.324   0.481  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.699  -0.187   1.302  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   13   19
CONECT    3    4   20   21
CONECT    4    5    5    9
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8   12
CONECT    8    9    9   10
CONECT    9   24
CONECT   10   11
CONECT   11   12   25   26
CONECT   13   14   15
CONECT   14   27   28   29
CONECT   15   30   31   32
END

HMDB0246038
     RDKit          3D
N,N-Dimethyl-3,4-methylenedioxyamphetamine
 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.1612    1.3372    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236   -0.0511    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.0656   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696   -0.8769    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -1.4731    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831   -1.2959    1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.5022    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    0.1044   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -0.0810   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.8337   -1.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0479   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747   -0.1285    0.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9042   -0.3319    0.2903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3021   -0.3571   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    0.4736    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659    1.3964   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    2.1253    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    1.5387    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3737   -0.0633    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -0.9819   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -2.0674    0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.1186    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139   -1.7620    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693    0.4284   -1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172    1.1110   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    1.9405    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1403    0.5878   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -1.1707   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -0.5360   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    0.8005    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.3244    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990   -0.1866    1.3024 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 13 15  1  0
  9  4  1  0
 12  7  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
 15 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₇NO₂

Average Molecular Weight

207.273

Monoisotopic Molecular Weight

207.125928791

IUPAC Name

[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine

Traditional Name

[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]dimethylamine

CAS Registry Number

Not Available

SMILES

CC(CC1=CC2=C(OCO2)C=C1)N(C)C

InChI Identifier

InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9H,6,8H2,1-3H3

InChI Key

JEJGUIDNYBAPGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.08	ALOGPS
logP	2.24	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Basic)	9.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	59.54 m³·mol⁻¹	ChemAxon
Polarizability	23.48 Å³	ChemAxon
Number of Rings	2	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]+	147.698	30932474
DeepCCS	[M-H]-	145.302	30932474
DeepCCS	[M-2H]-	178.972	30932474
DeepCCS	[M+Na]+	153.724	30932474
AllCCS	[M+H]+	148.5	32859911
AllCCS	[M+H-H2O]+	144.6	32859911
AllCCS	[M+NH4]+	152.1	32859911
AllCCS	[M+Na]+	153.1	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N-Dimethyl-3,4-methylenedioxyamphetamine	CC(CC1=CC2=C(OCO2)C=C1)N(C)C	2288.6	Standard polar	33892256
N,N-Dimethyl-3,4-methylenedioxyamphetamine	CC(CC1=CC2=C(OCO2)C=C1)N(C)C	1559.9	Standard non polar	33892256
N,N-Dimethyl-3,4-methylenedioxyamphetamine	CC(CC1=CC2=C(OCO2)C=C1)N(C)C	1560.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9200000000-db4c1fb8a0b5ef954f9f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 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 - N,N-Dimethyl-3,4-methylenedioxyamphetamine 10V, Positive-QTOF	splash10-0a4i-0590000000-6549d659825153cf04b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 20V, Positive-QTOF	splash10-0a4i-0950000000-d20e9725ce06c57d8879	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 40V, Positive-QTOF	splash10-059f-7900000000-f2f29ee5d7662e6dcb13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 10V, Negative-QTOF	splash10-0a4i-0290000000-243102d92f78524e9cb8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 20V, Negative-QTOF	splash10-0a4i-1890000000-9c6d2fa91d629717bce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N-Dimethyl-3,4-methylenedioxyamphetamine 40V, Negative-QTOF	splash10-00l2-2900000000-3d1fbbf9871ca97c7b62	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

479880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

551630

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 N,N-Dimethyl-3,4-methylenedioxyamphetamine (HMDB0246038)

MOL for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

3D MOL for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

3D SDF for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

3D-SDF for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

PDB for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

3D PDB for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

SMILES for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

INCHI for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

Structure for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

3D Structure for HMDB0246038 (N,N-Dimethyl-3,4-methylenedioxyamphetamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra