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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:33:37 UTC

Update Date

2021-09-26 22:52:06 UTC

HMDB ID

HMDB0244398

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane

Description

1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane, also known as DDPH or DMPEAP, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2,6-dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 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

  Mrv1652309102123332D          

 25 26  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   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
    2.8579   -4.9500    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
    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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0244398
     RDKit          3D
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.9189    2.2866   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    0.9950   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4703   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    1.1545    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    0.5289    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.7436    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.3781    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.2724   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.0547   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.7559   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    1.3417    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.0297   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.8884    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4902    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.1919    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.5177    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -0.5591    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.2578    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    0.4291   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.8183   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.5582   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.4484   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -0.8406   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.5210   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -2.8400   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    2.6818   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    2.2306    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    2.9954   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.1710    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.0988    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.1407    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.4952    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.9305   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.8502   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.4054   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.6416   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.1214    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.6549    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    1.9491    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.1630   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.8968    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.3130    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.4118    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.8757    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105   -1.0991    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -0.5834    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    0.6519   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.0404   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    2.5139   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.8752   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -2.4501   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272   -2.9330   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.4566   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -3.3775   -1.9051 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
M  END

  Mrv1652309102123332D          

 25 26  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   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
    2.8579   -4.9500    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
    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
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244398

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCNC(C)COC2=C(C)C=CC=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO3/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5/h6-10,13,17,22H,11-12,14H2,1-5H3

> <INCHI_KEY>
MXFHZPNMOBHODH-UHFFFAOYSA-N

> <FORMULA>
C21H29NO3

> <MOLECULAR_WEIGHT>
343.467

> <EXACT_MASS>
343.214743798

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.43957152247043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.592380729666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.70916983737255

> <JCHEM_POLAR_SURFACE_AREA>
39.72

> <JCHEM_REFRACTIVITY>
102.04079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244398
     RDKit          3D
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.9189    2.2866   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    0.9950   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4703   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    1.1545    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    0.5289    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.7436    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.3781    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.2724   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.0547   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.7559   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    1.3417    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.0297   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.8884    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4902    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.1919    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.5177    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -0.5591    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.2578    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    0.4291   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.8183   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.5582   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.4484   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -0.8406   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.5210   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -2.8400   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    2.6818   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    2.2306    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    2.9954   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.1710    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.0988    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.1407    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.4952    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.9305   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.8502   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.4054   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.6416   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.1214    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.6549    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    1.9491    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.1630   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.8968    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.3130    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.4118    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.8757    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105   -1.0991    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -0.5834    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    0.6519   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.0404   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    2.5139   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.8752   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -2.4501   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272   -2.9330   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.4566   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -3.3775   -1.9051 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -5.390   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0244398
HETATM    1  C1  UNL     1       6.919   2.287  -0.218  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.497   0.995  -0.561  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.245   0.470  -0.270  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.249   1.154   0.389  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.029   0.529   0.628  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.760  -0.744   0.240  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.448  -1.378   0.482  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.510  -1.272  -0.663  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.062  -0.055  -1.140  1.00  0.00           N  
HETATM   10  C8  UNL     1      -0.859   0.756  -0.481  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.551   1.342   0.842  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.221   0.030  -0.444  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.112   0.888   0.221  1.00  0.00           O  
HETATM   14  C11 UNL     1      -4.427   0.490   0.397  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.775  -0.192   1.528  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.795  -0.518   2.573  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.111  -0.559   1.635  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.025  -0.258   0.670  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.625   0.429  -0.448  1.00  0.00           C  
HETATM   20  C17 UNL     1      -5.315   0.818  -0.608  1.00  0.00           C  
HETATM   21  C18 UNL     1      -4.883   1.558  -1.810  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.770  -1.448  -0.431  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.987  -0.841  -0.676  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.004  -1.521  -1.338  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.803  -2.840  -1.754  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.624   2.682  -0.983  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.461   2.231   0.772  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.073   2.995  -0.148  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.425   2.171   0.713  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.290   1.099   1.154  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.045  -1.141   1.474  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.689  -2.495   0.568  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.395  -1.930  -0.469  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.011  -1.850  -1.514  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.627   0.405  -1.892  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.074   1.642  -1.173  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.228   2.121   0.729  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.422   0.655   1.681  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.477   1.949   1.130  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.543  -0.163  -1.495  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.124  -0.897   0.120  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.090  -1.313   2.266  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.231   0.412   2.826  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.347  -0.876   3.468  1.00  0.00           H  
HETATM   45  H20 UNL     1      -6.410  -1.099   2.520  1.00  0.00           H  
HETATM   46  H21 UNL     1      -8.052  -0.583   0.835  1.00  0.00           H  
HETATM   47  H22 UNL     1      -7.364   0.652  -1.188  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.077   1.040  -2.749  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.471   2.514  -1.831  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.815   1.875  -1.715  1.00  0.00           H  
HETATM   51  H26 UNL     1       3.548  -2.450  -0.735  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.227  -2.933  -2.691  1.00  0.00           H  
HETATM   53  H28 UNL     1       5.270  -3.457  -0.991  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.792  -3.377  -1.905  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   22
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35
CONECT   10   11   12   36
CONECT   11   37   38   39
CONECT   12   13   40   41
CONECT   13   14
CONECT   14   15   15   20
CONECT   15   16   17
CONECT   16   42   43   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   21
CONECT   21   48   49   50
CONECT   22   23   23   51
CONECT   23   24
CONECT   24   25
CONECT   25   52   53   54
END

HMDB0244398
     RDKit          3D
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane
 54 55  0  0  0  0  0  0  0  0999 V2000
    6.9189    2.2866   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    0.9950   -0.5615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453    0.4703   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    1.1545    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287    0.5289    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   -0.7436    0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479   -1.3781    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -1.2724   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.0547   -1.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.7559   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    1.3417    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210    0.0297   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    0.8884    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4271    0.4902    0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -0.1919    1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -0.5177    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -0.5591    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0253   -0.2578    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6255    0.4291   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.8183   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831    1.5582   -1.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7703   -1.4484   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868   -0.8406   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0040   -1.5210   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032   -2.8400   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6241    2.6818   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614    2.2306    0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    2.9954   -0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247    2.1710    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    1.0988    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -1.1407    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6894   -2.4952    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.9305   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.8502   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270    0.4054   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    1.6416   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283    2.1214    0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    0.6549    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    1.9491    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -0.1630   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244   -0.8968    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -1.3130    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    0.4118    2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.8757    3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105   -1.0991    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521   -0.5834    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3635    0.6519   -1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0772    1.0404   -2.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709    2.5139   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    1.8752   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -2.4501   -0.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272   -2.9330   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -3.4566   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -3.3775   -1.9051 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 20 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane hydrochloride	MeSH
DDPH	MeSH
DMPEAP	MeSH
Phenoporlamine hydrochloride	MeSH

Chemical Formula

C₂₁H₂₉NO₃

Average Molecular Weight

343.467

Monoisotopic Molecular Weight

343.214743798

IUPAC Name

[2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine

Traditional Name

[2-(3,4-dimethoxyphenyl)ethyl][1-(2,6-dimethylphenoxy)propan-2-yl]amine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CCNC(C)COC2=C(C)C=CC=C2C)C=C1

InChI Identifier

InChI=1S/C21H29NO3/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5/h6-10,13,17,22H,11-12,14H2,1-5H3

InChI Key

MXFHZPNMOBHODH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenethylamine
Phenoxy compound
Anisole
M-xylene
Xylene
Phenol ether
Alkyl aryl ether
Aralkylamine
Secondary aliphatic amine
Ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
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	4.13	ALOGPS
logP	4.59	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	9.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.72 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	102.04 m³·mol⁻¹	ChemAxon
Polarizability	39.44 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]+	185.785	30932474
DeepCCS	[M-H]-	183.427	30932474
DeepCCS	[M-2H]-	216.828	30932474
DeepCCS	[M+Na]+	192.054	30932474
AllCCS	[M+H]+	187.5	32859911
AllCCS	[M+H-H2O]+	184.5	32859911
AllCCS	[M+NH4]+	190.3	32859911
AllCCS	[M+Na]+	191.1	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane	COC1=C(OC)C=C(CCNC(C)COC2=C(C)C=CC=C2C)C=C1	3160.8	Standard polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane	COC1=C(OC)C=C(CCNC(C)COC2=C(C)C=CC=C2C)C=C1	2616.1	Standard non polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane	COC1=C(OC)C=C(CCNC(C)COC2=C(C)C=CC=C2C)C=C1	2631.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C)C=C1OC	2705.5	Semi standard non polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C)C=C1OC	2732.1	Standard non polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C)C=C1OC	3404.7	Standard polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TBDMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C(C)(C)C)C=C1OC	2950.0	Semi standard non polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TBDMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C(C)(C)C)C=C1OC	2898.0	Standard non polar	33892256
1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane,1TBDMS,isomer #1	COC1=CC=C(CCN(C(C)COC2=C(C)C=CC=C2C)[Si](C)(C)C(C)(C)C)C=C1OC	3457.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-1921000000-056e5d8e075126bcb91a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 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 - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 10V, Positive-QTOF	splash10-00dl-0294000000-4ab09e058826a23c92f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 20V, Positive-QTOF	splash10-00xr-3961000000-0086ab4e3dd54ffaaecd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 40V, Positive-QTOF	splash10-0aou-0901000000-fe8bb884dd6182e891b1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 10V, Negative-QTOF	splash10-0006-0119000000-62bc700424580c66a153	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 20V, Negative-QTOF	splash10-00xu-0912000000-29aec2ccbb2a0fbdcb49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane 40V, Negative-QTOF	splash10-0603-1910000000-3b1062c16946b7a7645c	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

143753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163906

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 1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane (HMDB0244398)

MOL for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

3D MOL for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

3D SDF for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

3D-SDF for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

PDB for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

3D PDB for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

SMILES for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

INCHI for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

Structure for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

3D Structure for HMDB0244398 (1-(2,6-Dimethylphenoxy)-2-(3,4-dimethoxyphenylethylamino)propane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra