Record Information
Version1.0
Creation Date2016-06-03 12:18:55 UTC
Update Date2016-11-09 01:23:08 UTC
Accession NumberCHEM044502
Identification
Common NamePropanamide, 2-[[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]amino]-, (2S)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
(2R)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanimidateGenerator
Chemical FormulaC17H19FN2O2
Average Molecular Mass302.349 g/mol
Monoisotopic Mass302.143 g/mol
CAS Registry Number133865-89-1
IUPAC Name(2R)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanimidic acid
Traditional Name(2R)-2-[({4-[(3-fluorophenyl)methoxy]phenyl}methyl)amino]propanimidic acid
SMILES[H][C@](C)(NCC1=CC=C(OCC2=CC(F)=CC=C2)C=C1)C(O)=N
InChI IdentifierInChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m1/s1
InChI KeyNEMGRZFTLSKBAP-GFCCVEGCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Phenoxy compound
  • Benzylamine
  • Phenol ether
  • Phenylmethylamine
  • Alkyl aryl ether
  • Fluorobenzene
  • Halobenzene
  • Aralkylamine
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Primary carboxylic acid amide
  • Carboxamide group
  • Secondary amine
  • Secondary aliphatic amine
  • Ether
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organofluoride
  • 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 Solubility0.014 g/LALOGPS
logP2.49ALOGPS
logP0.65ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)12.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area65.34 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity93.94 m³·mol⁻¹ChemAxon
Polarizability32.3 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-1000-0196000000-dfdc18334d1cdaa0b170Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-0290000000-c1b107225c9b7e757ac2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4920000000-398dc0da7437847425beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2019000000-e6286405a55642f900b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9157000000-af1e52e72ee3ddfd78fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6b1b820bb264c3714920Spectrum
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 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 ID94774
PubChem Compound ID5487407
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available