7-methyl-3-{[(2-phenylethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 31119
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CNCCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CNCCc1ccccc1
• InChI: InChI=1S/C19H20N2O/c1-14-7-8-16-12-17(19(22)21-18(16)11-14)13-20-10-9-15-5-3-2-4-6-15/h2-8,11-12,20H,9-10,13H2,1H3,(H,21,22)
• InChIKey: LLOGZROSNZQJEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[(2-phenylethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methyl-3-{[(2-phenylethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 7-Methyl-3-(phenethylamino-methyl)-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD08690173
• PubChem SID: 160994426
• PubChem CID: 18524713

CALCULATED PROPERTIES

• Log P: 3.564176
• Molar Refractivity: 92.2519 cm^3
• Polarizability: 34.520626 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.561392
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.46419644
• LogD (pH = 7.4): 1.816398

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false