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

• ChemBase ID: 31120
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CNCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CNCCc1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-23-17-7-8-18-15(12-17)11-16(19(22)21-18)13-20-10-9-14-5-3-2-4-6-14/h2-8,11-12,20H,9-10,13H2,1H3,(H,21,22)
• InChIKey: UFJIFRQUPHFKBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[(2-phenylethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methoxy-3-{[(2-phenylethyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 6-Methoxy-3-(phenethylamino-methyl)-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD08690174
• PubChem SID: 160994427
• PubChem CID: 18524717

CALCULATED PROPERTIES

• Acid pKa: 14.074806
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19981389
• LogD (pH = 7.4): 1.1689769
• Log P: 2.8930833
• Molar Refractivity: 93.6739 cm^3
• Polarizability: 35.247902 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false