Hmdb loader

Showing metabocard for N-Ethylaniline (HMDB0302429)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:42:52 UTC
Update Date2021-09-23 17:42:52 UTC
HMDB IDHMDB0302429
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Ethylaniline
DescriptionN-ethylaniline, also known as N-ethylbenzenamine, is a member of the class of compounds known as phenylalkylamines. Phenylalkylamines are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. N-ethylaniline is slightly soluble (in water) and a strong basic compound (based on its pKa). N-ethylaniline can be found in tea, which makes N-ethylaniline a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302429 (N-Ethylaniline)


  Mrv0541 02241221412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302429 (N-Ethylaniline)

HMDB0302429
     RDKit          3D
N-Ethylaniline
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5793    0.6654   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.7490    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -1.1246   -0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.4932   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.9374   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.3571   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.7188    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.1657    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.5823    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.2106   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.6853   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.2040    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.9067    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.4181   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.9463   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.7896   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -0.7187   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    1.2011    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.0112    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.9964    1.2455 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
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

3D SDF for HMDB0302429 (N-Ethylaniline)


  Mrv0541 02241221412D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 N   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302429

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

> <INCHI_KEY>
OJGMBLNIHDZDGS-UHFFFAOYSA-N

> <FORMULA>
C8H11N

> <MOLECULAR_WEIGHT>
121.1796

> <EXACT_MASS>
121.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.469549903444758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylaniline

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.802831898

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.914417201192731

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
41.0004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302429 (N-Ethylaniline)

HMDB0302429
     RDKit          3D
N-Ethylaniline
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5793    0.6654   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -0.7490    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9295   -1.1246   -0.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234   -0.4932   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.9374   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -0.3571   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    0.7188    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323    1.1657    0.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.5823    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246    1.2106   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.6853   -0.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    1.2040    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.9067    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -1.4181   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -1.9463   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -1.7896   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5522   -0.7187   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8273    1.2011    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    2.0112    1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    0.9964    1.2455 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
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
M  END
Download

PDB for HMDB0302429 (N-Ethylaniline)

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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    1    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0302429 (N-Ethylaniline)

COMPND    HMDB0302429
HETATM    1  C1  UNL     1       2.579   0.665  -0.027  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.146  -0.749   0.288  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.929  -1.125  -0.350  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.323  -0.493  -0.175  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.433  -0.937  -0.849  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.680  -0.357  -0.714  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.846   0.719   0.130  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.732   1.166   0.808  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.490   0.582   0.669  1.00  0.00           C  
HETATM   10  H1  UNL     1       1.825   1.211  -0.638  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.539   0.685  -0.596  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.724   1.204   0.934  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.085  -0.907   1.398  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.958  -1.418  -0.053  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.959  -1.946  -1.014  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.356  -1.790  -1.533  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.552  -0.719  -1.255  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.827   1.201   0.257  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.858   2.011   1.473  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.354   0.996   1.246  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15
CONECT    4    5    5    9
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   20
END
Download

SMILES for HMDB0302429 (N-Ethylaniline)

CCNC1=CC=CC=C1
Download

INCHI for HMDB0302429 (N-Ethylaniline)

InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
N-EthylbenzenamineKegg
Chemical FormulaC8H11N
Average Molecular Weight121.1796
Monoisotopic Molecular Weight121.089149357
IUPAC NameN-ethylaniline
Traditional Nameethylaniline
CAS Registry NumberNot Available
SMILES
CCNC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H11N/c1-2-9-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChI KeyOJGMBLNIHDZDGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.23ALOGPS
logP1.8ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)4.91ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41 m³·mol⁻¹ChemAxon
Polarizability14.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+124.37132859911
AllCCS[M+H-H2O]+119.57132859911
AllCCS[M+Na]+130.14732859911
AllCCS[M+NH4]+128.85332859911
AllCCS[M-H]-125.28832859911
AllCCS[M+Na-2H]-127.41732859911
AllCCS[M+HCOO]-129.80332859911
DeepCCS[M+H]+125.93330932474
DeepCCS[M-H]-122.79230932474
DeepCCS[M-2H]-159.71230932474
DeepCCS[M+Na]+134.65230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Ethylaniline,1TMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C1263.0Semi standard non polar33892256
N-Ethylaniline,1TMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C1334.2Standard non polar33892256
N-Ethylaniline,1TMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C1446.8Standard polar33892256
N-Ethylaniline,1TBDMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1484.9Semi standard non polar33892256
N-Ethylaniline,1TBDMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1505.8Standard non polar33892256
N-Ethylaniline,1TBDMS,isomer #1CCN(C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1624.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 10V, Positive-QTOFsplash10-00di-0900000000-045f505c571875acccb82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 20V, Positive-QTOFsplash10-00di-3900000000-af0188071a1fb09f4cc02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 40V, Positive-QTOFsplash10-0kxu-9100000000-214215ce8810fcb785a52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 10V, Negative-QTOFsplash10-00di-1900000000-9770e6bb3c7ec977edf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 20V, Negative-QTOFsplash10-00di-4900000000-5fe2191a1768c23ab7d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 40V, Negative-QTOFsplash10-0006-9100000000-83459511782c55dd58d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 10V, Positive-QTOFsplash10-00di-1900000000-8975f6c809ad6908fa592021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 20V, Positive-QTOFsplash10-0006-9400000000-0bfd372bd53e7148c7542021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 40V, Positive-QTOFsplash10-014l-9000000000-6298bfd90059d9fa44be2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 10V, Negative-QTOFsplash10-00di-2900000000-9086c426dda6884d0cda2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 20V, Negative-QTOFsplash10-0006-9200000000-ab95f7ba56f65a8a27ea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Ethylaniline 40V, Negative-QTOFsplash10-0006-9000000000-27dd339f236f80d84b0a2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004541
KNApSAcK IDNot Available
Chemspider ID7387
KEGG Compound IDC14455
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1266611
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available