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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:17 UTC
Update Date2023-02-21 17:22:41 UTC
HMDB IDHMDB0032854
Secondary Accession Numbers
  • HMDB32854
Metabolite Identification
Common NameN-Acetyl-2,6-diethylaniline
DescriptionN-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
Data?1677000161
Synonyms
ValueSource
2',6'-Diethyl-acetanilideHMDB
N-(2,6-Diethylphenyl)-acetamideHMDB
N-(2,6-Diethylphenyl)acetamideHMDB
N-(2,6-Diethylphenyl)ethanimidateGenerator
Chemical FormulaC12H17NO
Average Molecular Weight191.2695
Monoisotopic Molecular Weight191.131014171
IUPAC NameN-(2,6-diethylphenyl)acetamide
Traditional Name2,6-diethylacetanilide
CAS Registry Number16665-89-7
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 KeySNPZDXACCGIJNK-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point141 - 142 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1274 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP2.54ALOGPS
logP3.13ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity60.21 m³·mol⁻¹ChemAxon
Polarizability22.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.23331661259
DarkChem[M-H]-144.08531661259
DeepCCS[M+H]+146.51730932474
DeepCCS[M-H]-143.91330932474
DeepCCS[M-2H]-179.83430932474
DeepCCS[M+Na]+155.37230932474
AllCCS[M+H]+143.232859911
AllCCS[M+H-H2O]+139.032859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.232859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-148.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Acetyl-2,6-diethylanilineCCC1=CC=CC(CC)=C1NC(C)=O2144.8Standard polar33892256
N-Acetyl-2,6-diethylanilineCCC1=CC=CC(CC)=C1NC(C)=O1668.8Standard non polar33892256
N-Acetyl-2,6-diethylanilineCCC1=CC=CC(CC)=C1NC(C)=O1631.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-2,6-diethylaniline,1TMS,isomer #1CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C1559.7Semi standard non polar33892256
N-Acetyl-2,6-diethylaniline,1TMS,isomer #1CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C1616.7Standard non polar33892256
N-Acetyl-2,6-diethylaniline,1TBDMS,isomer #1CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C(C)(C)C1764.2Semi standard non polar33892256
N-Acetyl-2,6-diethylaniline,1TBDMS,isomer #1CCC1=CC=CC(CC)=C1N(C(C)=O)[Si](C)(C)C(C)(C)C1848.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-2,6-diethylaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-1900000000-861632b56f85bee1ae412017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-2,6-diethylaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-2,6-diethylaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Positive-QTOFsplash10-0007-0900000000-686ebf305407c343b4552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Positive-QTOFsplash10-000t-0900000000-9e2a90d40d67c13b800d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Positive-QTOFsplash10-001i-2900000000-6524a945bab288ce6ebf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Negative-QTOFsplash10-0006-0900000000-b137f83a58ec96b986882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Negative-QTOFsplash10-0005-1900000000-67c7b83ad7eb79e265402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Negative-QTOFsplash10-0007-8900000000-01a7b5d10f91215aa3df2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Positive-QTOFsplash10-0006-0900000000-433d46ab402304cac4e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Positive-QTOFsplash10-0006-2900000000-45e813ceb122146f0cf22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Positive-QTOFsplash10-00r6-6900000000-8ddaf7a71e06815f15dd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 10V, Negative-QTOFsplash10-0006-1900000000-26b6c7f35ebaf0b80b032021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 20V, Negative-QTOFsplash10-0006-2900000000-9b5a7d3c833890f9e2ce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Acetyl-2,6-diethylaniline 40V, Negative-QTOFsplash10-052f-9700000000-658404396ec8dc2029532021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB010831
KNApSAcK IDNot Available
Chemspider ID77142
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85534
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1832131
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.. .