N-[2-(4-Hydroxyphenyl)ethyl]benzamide (CHEM023094)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 20:49:42 UTC
Update Date2016-11-09 01:17:38 UTC
Accession NumberCHEM023094
Identification
Common NameN-[2-(4-Hydroxyphenyl)ethyl]benzamide
ClassSmall Molecule
DescriptionN-[2-(4-Hydroxyphenyl)ethyl]benzamide is found in pomes. N-[2-(4-Hydroxyphenyl)ethyl]benzamide is an alkaloid from seeds of the Mexican apple (Casimiroa edulis
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-(4-Hydroxyphenethyl)benzamideHMDB
N-BenzoyltyramineHMDB
N-[2-(4-Hydroxyphenyl)ethyl]benzamide, 9ciHMDB
N-[2-(4-Hydroxyphenyl)ethyl]benzenecarboximidateHMDB
Chemical FormulaC15H15NO2
Average Molecular Mass241.285 g/mol
Monoisotopic Mass241.110 g/mol
CAS Registry Number41859-54-5
IUPAC Name(Z)-N-[2-(4-hydroxyphenyl)ethyl]benzene-1-carboximidic acid
Traditional Name(Z)-N-[2-(4-hydroxyphenyl)ethyl]benzene-1-carboximidic acid
SMILESO\C(=N/CCC1=CC=C(O)C=C1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)
InChI KeyMUCNBPCTSRYLCB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • 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 Solubility0.04 g/LALOGPS
logP2.86ALOGPS
logP3.58ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.41ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity71.9 m³·mol⁻¹ChemAxon
Polarizability26.88 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4910000000-bb196005310b6ee19d28Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-2935000000-d75510a4cbf006660f2dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0690000000-24973d24e508f1172105Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05g0-0910000000-1b72ef32bdf890fa9c66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-7900000000-c0381b20f4d58d09f6d8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0290000000-d84aff03709257131687Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-3970000000-b94140ba20f65ce9a04aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9500000000-e0cf163e21e23b29ae42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-40bcfc16a64c75d2f51fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9520000000-5a80f16081a7e7a38b1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9200000000-8ad46336c93111f46ee0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1920000000-242e946e603939eead19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dl-4920000000-6797110c4114d39e9cb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9300000000-923869dec0d58e6bfe34Spectrum
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 IDHMDB0029366
FooDB IDFDB000434
Phenol Explorer IDNot Available
KNApSAcK IDC00053991
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID502117
ChEBI ID354566
PubChem Compound ID577614
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.