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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:52:17 UTC

Update Date

2023-02-21 17:22:41 UTC

HMDB ID

HMDB0032854

Secondary Accession Numbers

HMDB32854

Metabolite Identification

Common Name

N-Acetyl-2,6-diethylaniline

Description

N-Acetyl-2,6-diethylaniline belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review very few articles have been published on N-Acetyl-2,6-diethylaniline.

Structure

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

HMDB0032854
     RDKit          3D
N-Acetyl-2,6-diethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0934    0.6097   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.2451    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.7782    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.0873    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -3.0540    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -2.6801    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.3723   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.9927   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.3171   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.4365    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9291   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.9589    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    3.3425    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    1.7719    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3514   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.1267   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.6983   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.1789    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.1924    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.4111    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.0995    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.3942   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.3114   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.9140   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.7509    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.4658   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.7657   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    1.1806   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    3.7200    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    4.0141    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    3.3645   -1.0627 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END


  Mrv0541 02241215462D          

 14 14  0  0  0  0            999 V2000
   -0.7143   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032854

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=CC=CC(CC)=C1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO/c1-4-10-7-6-8-11(5-2)12(10)13-9(3)14/h6-8H,4-5H2,1-3H3,(H,13,14)

> <INCHI_KEY>
SNPZDXACCGIJNK-UHFFFAOYSA-N

> <FORMULA>
C12H17NO

> <MOLECULAR_WEIGHT>
191.2695

> <EXACT_MASS>
191.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.16438427588458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-diethylphenyl)acetamide

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.126936292

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.562436089693271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7846317992267777

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
60.205400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diethylacetanilide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0032854
     RDKit          3D
N-Acetyl-2,6-diethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0934    0.6097   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.2451    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.7782    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.0873    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -3.0540    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -2.6801    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.3723   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.9927   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.3171   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.4365    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9291   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.9589    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    3.3425    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    1.7719    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3514   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.1267   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.6983   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.1789    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.1924    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.4111    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.0995    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.3942   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.3114   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.9140   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.7509    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.4658   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.7657   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    1.1806   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    3.7200    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    4.0141    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    3.3645   -1.0627 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.333  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333  -2.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -0.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -3.467   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.331  -2.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.331  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.384   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.000   1.155   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.003  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.003  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.336   1.926   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.669   1.155   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.336   3.467   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    7    9                                                  
CONECT    4    1   11                                                       
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6    8                                                  
CONECT    8    7   10                                                       
CONECT    9    3   12                                                       
CONECT   10    8                                                            
CONECT   11    4                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0032854
HETATM    1  C1  UNL     1       3.093   0.610  -0.193  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.306   0.245   1.042  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.267  -0.778   0.746  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.475  -2.087   1.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.530  -3.054   0.868  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.618  -2.680   0.217  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.886  -1.372  -0.197  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.105  -0.993  -0.886  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.176  -0.317  -0.138  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.079  -0.436   0.082  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.025   0.929  -0.280  1.00  0.00           N  
HETATM   12  C11 UNL     1      -0.540   1.959   0.545  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.581   3.343   0.019  1.00  0.00           C  
HETATM   14  O1  UNL     1      -0.972   1.772   1.715  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.562   0.351  -1.138  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.104   0.127  -0.195  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.284   1.698  -0.189  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.839   1.179   1.422  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.005  -0.192   1.777  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.373  -2.411   1.648  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.696  -4.100   1.173  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.393  -3.394  -0.014  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.814  -0.311  -1.741  1.00  0.00           H  
HETATM   24  H10 UNL     1      -2.467  -1.914  -1.443  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.420  -0.751   0.848  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.130  -0.466  -0.739  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.071   0.766  -0.056  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.316   1.181  -1.247  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.600   3.720   0.123  1.00  0.00           H  
HETATM   30  H16 UNL     1       0.123   4.014   0.558  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.256   3.364  -1.063  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4   10
CONECT    4    5   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8   10   10
CONECT    8    9   23   24
CONECT    9   25   26   27
CONECT   10   11
CONECT   11   12   28
CONECT   12   13   14   14
CONECT   13   29   30   31
END

HMDB0032854
     RDKit          3D
N-Acetyl-2,6-diethylaniline
 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0934    0.6097   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    0.2451    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674   -0.7782    0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4748   -2.0873    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -3.0540    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -2.6801    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -1.3723   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.9927   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.3171   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791   -0.4365    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0248    0.9291   -0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.9589    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    3.3425    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    1.7719    1.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    0.3514   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    0.1267   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    1.6983   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.1789    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052   -0.1924    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -2.4111    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960   -4.0995    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -3.3942   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8135   -0.3114   -1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.9140   -1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -0.7509    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1296   -0.4658   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    0.7657   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    1.1806   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000    3.7200    0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    4.0141    0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2558    3.3645   -1.0627 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',6'-Diethyl-acetanilide	HMDB
N-(2,6-Diethylphenyl)-acetamide	HMDB
N-(2,6-Diethylphenyl)acetamide	HMDB
N-(2,6-Diethylphenyl)ethanimidate	Generator

Chemical Formula

C₁₂H₁₇NO

Average Molecular Weight

191.2695

Monoisotopic Molecular Weight

191.131014171

IUPAC Name

N-(2,6-diethylphenyl)acetamide

Traditional Name

2,6-diethylacetanilide

CAS Registry Number

16665-89-7

SMILES

CCC1=CC=CC(CC)=C1NC(C)=O

InChI Identifier

InChI=1S/C12H17NO/c1-4-10-7-6-8-11(5-2)12(10)13-9(3)14/h6-8H,4-5H2,1-3H3,(H,13,14)

InChI Key

SNPZDXACCGIJNK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032854)
Cell membrane (HMDB: HMDB0032854)

Source

Exogenous

Exogenous (HMDB: HMDB0032854)

Food

Food (HMDB: HMDB0032854)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032854)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	141 - 142 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1274 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.54	ALOGPS
logP	3.13	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.21 m³·mol⁻¹	ChemAxon
Polarizability	22.16 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]+	143.233	31661259
DarkChem	[M-H]-	144.085	31661259
DeepCCS	[M+H]+	146.517	30932474
DeepCCS	[M-H]-	143.913	30932474
DeepCCS	[M-2H]-	179.834	30932474
DeepCCS	[M+Na]+	155.372	30932474
AllCCS	[M+H]+	143.2	32859911
AllCCS	[M+H-H2O]+	139.0	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.2	32859911
AllCCS	[M-H]-	147.0	32859911
AllCCS	[M+Na-2H]-	147.8	32859911
AllCCS	[M+HCOO]-	148.9	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.	6.58 minutes	32390414
Predicted by Siyang on May 30, 2022	12.9902 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.62 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1990.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	372.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	148.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.1 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	655.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	68.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1031.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	426.7 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	1257.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	332.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	297.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	269.0 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	16.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-2,6-diethylaniline	CCC1=CC=CC(CC)=C1NC(C)=O	2144.8	Standard polar	33892256
N-Acetyl-2,6-diethylaniline	CCC1=CC=CC(CC)=C1NC(C)=O	1668.8	Standard non polar	33892256
N-Acetyl-2,6-diethylaniline	CCC1=CC=CC(CC)=C1NC(C)=O	1631.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Acetyl-2,6-diethylaniline,1TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C	1559.7	Semi standard non polar	33892256
N-Acetyl-2,6-diethylaniline,1TMS,isomer #1	CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C	1616.7	Standard non polar	33892256
N-Acetyl-2,6-diethylaniline,1TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	1764.2	Semi standard non polar	33892256
N-Acetyl-2,6-diethylaniline,1TBDMS,isomer #1	CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C(C)(C)C	1848.2	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-Acetyl-2,6-diethylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-002e-1900000000-861632b56f85bee1ae41	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-2,6-diethylaniline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Acetyl-2,6-diethylaniline 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-Acetyl-2,6-diethylaniline 10V, Positive-QTOF	splash10-0007-0900000000-686ebf305407c343b455	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Positive-QTOF	splash10-000t-0900000000-9e2a90d40d67c13b800d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Positive-QTOF	splash10-001i-2900000000-6524a945bab288ce6ebf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Negative-QTOF	splash10-0006-0900000000-b137f83a58ec96b98688	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Negative-QTOF	splash10-0005-1900000000-67c7b83ad7eb79e26540	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Negative-QTOF	splash10-0007-8900000000-01a7b5d10f91215aa3df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Positive-QTOF	splash10-0006-0900000000-433d46ab402304cac4e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Positive-QTOF	splash10-0006-2900000000-45e813ceb122146f0cf2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Positive-QTOF	splash10-00r6-6900000000-8ddaf7a71e06815f15dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Negative-QTOF	splash10-0006-1900000000-26b6c7f35ebaf0b80b03	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Negative-QTOF	splash10-0006-2900000000-9b5a7d3c833890f9e2ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Negative-QTOF	splash10-052f-9700000000-658404396ec8dc202953	2021-09-23	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB010831

KNApSAcK ID

Not Available

Chemspider ID

77142

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85534

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1832131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Acetyl-2,6-diethylaniline (HMDB0032854)

MOL for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

3D MOL for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

3D SDF for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

3D-SDF for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

PDB for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

3D PDB for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

SMILES for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

INCHI for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

Structure for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

3D Structure for HMDB0032854 (N-Acetyl-2,6-diethylaniline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra