3-[(benzylamino)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 12909
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1cc2c(cc1OC)cc(c(=O)[nH]2)CNCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccccc1
• InChI: InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21)
• InChIKey: FHFSIMKLBLEBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylamino)methyl]-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(benzylamino)methyl]-6-methoxy-1H-quinolin-2-one
• Synonyms: 3-(Benzylamino-methyl)-6-methoxy-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591978
• PubChem SID: 160976216
• PubChem CID: 864637

CALCULATED PROPERTIES

• Acid pKa: 14.0747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1168369
• LogD (pH = 7.4): 1.5869187
• Log P: 2.604422
• Molar Refractivity: 88.9189 cm^3
• Polarizability: 33.479008 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false