N-Chloroacetyl-2,6-diethylaniline (CHEM027172)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:32:47 UTC
Update Date2026-04-06 09:03:44 UTC
Accession NumberCHEM027172
Identification
Common NameN-Chloroacetyl-2,6-diethylaniline
ClassSmall Molecule
DescriptionAn aromatic amide obtained by formal condensation of the carboxy group of chloroacetic acid with the amnio group of 2,6-diethylaniline.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Chloro-2',6'-diethylacetanilideChEBI
alpha-Chloro-2',6'-diethylacetanilideChEBI
N-2'-Chloroacetyl-2,6-diethylanilineChEBI
a-Chloro-2',6'-diethylacetanilideGenerator
Α-chloro-2',6'-diethylacetanilideGenerator
2-chloro-N-(2,6-Diethyl,phenyl)acetamideHMDB
2-chloro-N-(2,6-Diethylphenyl)-acetamideHMDB
2-chloro-N-(Diethylphenyl)acetamideHMDB
chloro-N-(2,6-Diethylphenyl)acetamideHMDB
CDEPA-2MeSH
2-Chloro-N-(2,6-diethylphenyl)acetamideMeSH
Chemical FormulaC12H16ClNO
Average Molecular Mass225.715 g/mol
Monoisotopic Mass225.092 g/mol
CAS Registry Number6967-29-9
IUPAC Name2-chloro-N-(2,6-diethylphenyl)acetamide
Traditional Name2-chloro-N-(2,6-diethylphenyl)acetamide
SMILESCCC1=CC=CC(CC)=C1NC(=O)CCl
InChI IdentifierInChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChI KeyLBJVHMAYBNQJBK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAnilides
Alternative Parents
Substituents
  • Anilide
  • N-arylamide
  • Chloroacetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Alkyl chloride
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alkyl halide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP2.76ALOGPS
logP3.66ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)13.63ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity64.96 m³·mol⁻¹ChemAxon
Polarizability24.19 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1910000000-106dedc994fab7395680Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0390000000-5c2d05230e5124c3fc26Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-0910000000-9c8a05d0a5455500774aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-1900000000-167723342cadc36ca5e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1290000000-d9ae4c95c5e91552b8b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-007a-3930000000-22a11865be9ca905d000Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9600000000-c5f1293bbb4181d784b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0290000000-2f0d67d3189fdfa15984Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1690000000-6a6cc14ecc3ecc1f8c74Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01c0-3900000000-55dcf4ff80a4cec9aa7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1290000000-42237fe0f0d026a1c28bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-5970000000-f3e51e1fc1839aa0636fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001l-9800000000-c7f7b443be64dfba7129Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032855
FooDB IDFDB010832
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-18945
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID86962
ChEBI ID136492
PubChem Compound ID96338
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10475613
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=10552745
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=11057589
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=11133395
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=11863300
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=17207564
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=18273908
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24928877
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26368393
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=7766803
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=9528697
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15. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.