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Showing metabocard for 2,6-Diethylaniline (HMDB0032782)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:51:47 UTC
Update Date2023-02-21 17:22:39 UTC
HMDB IDHMDB0032782
Secondary Accession Numbers
  • HMDB32782
Metabolite Identification
Common Name2,6-Diethylaniline
Description2,6-Diethylaniline, also known as DEA, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on 2,6-Diethylaniline.
Structure
Data?1677000159
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032782 (2,6-Diethylaniline)

  Mrv1652305261923562D          

 11 11  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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032782 (2,6-Diethylaniline)

HMDB0032782
     RDKit          3D
2,6-Diethylaniline
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.9487    1.2352   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.7849    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.2134    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.5615    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.4678    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -2.0230    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.6909   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -0.1990   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.2477    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.2166    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6015   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    2.1481   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.5170   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.5362   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    1.7252    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.3596    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -1.9119    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -3.5110    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.7721   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.9835   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.6604   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -0.5861    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    1.0552    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6115    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.9648   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    2.2565    0.6875 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
  7 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0032782 (2,6-Diethylaniline)

  Mrv1652305261923562D          

 11 11  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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032782

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC(CC)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3

> <INCHI_KEY>
FOYHNROGBXVLLX-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.163404649202974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-diethylaniline

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.060299970666666

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.152620418348959

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
50.04280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032782 (2,6-Diethylaniline)

HMDB0032782
     RDKit          3D
2,6-Diethylaniline
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.9487    1.2352   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    0.7849    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.2134    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -1.5615    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -2.4678    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -2.0230    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.6909   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220   -0.1990   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889    0.2477    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    0.2166    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6015   -0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    2.1481   -0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    0.5170   -0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.5362   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    1.7252    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.3596    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -1.9119    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -3.5110    0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366   -2.7721   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.9835   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.6604   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7857   -0.5861    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9024    1.0552    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405    0.6115    1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.9648   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    2.2565    0.6875 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
  7 10  2  0
 10 11  1  0
 10  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  4 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0032782 (2,6-Diethylaniline)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         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  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    8                                                       
CONECT    4    2    9                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6   10                                                  
CONECT    9    4    7   10                                                  
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032782 (2,6-Diethylaniline)

COMPND    HMDB0032782
HETATM    1  C1  UNL     1       2.949   1.235  -0.611  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.275   0.785   0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.212  -0.213   0.466  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.483  -1.561   0.627  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.472  -2.468   0.391  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.778  -2.023   0.005  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.069  -0.691  -0.160  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.422  -0.199  -0.525  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.189   0.248   0.702  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.046   0.217   0.077  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.357   1.601  -0.093  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.546   2.148  -0.322  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.716   0.517  -0.957  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.245   1.536  -1.391  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.867   1.725   1.125  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.063   0.360   1.324  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.461  -1.912   0.927  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.701  -3.511   0.517  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.537  -2.772  -0.170  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.029  -0.984  -1.009  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.384   0.660  -1.218  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.786  -0.586   1.120  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.902   1.055   0.436  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.540   0.612   1.504  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.755   1.965  -1.006  1.00  0.00           H  
HETATM   26  H15 UNL     1      -0.196   2.256   0.687  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4   10
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8   10   10
CONECT    8    9   20   21
CONECT    9   22   23   24
CONECT   10   11
CONECT   11   25   26
END
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SMILES for HMDB0032782 (2,6-Diethylaniline)

CCC1=CC=CC(CC)=C1N
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INCHI for HMDB0032782 (2,6-Diethylaniline)

InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
DEAKegg
2,6-Diethyl anilineHMDB
2,6-Diethyl-anilineHMDB
2,6-Diethyl-benzamineHMDB
2,6-Diethyl-benzenamineHMDB
2,6-Diethylbenzenamine, 9ciHMDB
2-amino-1,3-DiethylbenzeneHMDB
2,6-Diethylaniline hydrochlorideMeSH
2,6-DEAMeSH
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name2,6-diethylaniline
Traditional Name2,6-diethylaniline
CAS Registry Number579-66-8
SMILES
CCC1=CC=CC(CC)=C1N
InChI Identifier
InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3
InChI KeyFOYHNROGBXVLLX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point3-4 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.67 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010752
KNApSAcK IDNot Available
Chemspider ID21106539
KEGG Compound IDC11001
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11369
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .