{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanone (CHEM044633)

Record Information
Version1.0
Creation Date2016-06-03 12:26:13 UTC
Update Date2026-03-26 20:08:46 UTC
Accession NumberCHEM044633
Identification
Common Name{5-chloro-2-[(cyclopropylmethyl)amino]phenyl}(phenyl)methanone
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC17H16ClNO
Average Molecular Mass285.770 g/mol
Monoisotopic Mass285.092 g/mol
CAS Registry Number2897-00-9
IUPAC Name2-benzoyl-4-chloro-N-(cyclopropylmethyl)aniline
Traditional Name2-benzoyl-4-chloro-N-(cyclopropylmethyl)aniline
SMILESClC1=CC(C(=O)C2=CC=CC=C2)=C(NCC2CC2)C=C1
InChI IdentifierInChI=1S/C17H16ClNO/c18-14-8-9-16(19-11-12-6-7-12)15(10-14)17(20)13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChI KeyWCRKZICZCPHVAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Diphenylmethane
  • Aryl-phenylketone
  • Benzoyl
  • Aryl ketone
  • Aniline or substituted anilines
  • Phenylalkylamine
  • Chlorobenzene
  • Halobenzene
  • Secondary aliphatic/aromatic amine
  • Aryl chloride
  • Aryl halide
  • Vinylogous amide
  • Ketone
  • Secondary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Solubility0.0009 g/LALOGPS
logP4.27ALOGPS
logP4.94ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)18.97ChemAxon
pKa (Strongest Basic)2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity83.57 m³·mol⁻¹ChemAxon
Polarizability30.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
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
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID526490
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References