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

• ChemBase ID: 30186
• Molecular Formular: C18H18N2O
• Molecular Mass: 278.34832
• Monoisotopic Mass: 278.14191321
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CNCc1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CNCc1ccccc1
• InChI: InChI=1S/C18H18N2O/c1-13-7-8-17-15(9-13)10-16(18(21)20-17)12-19-11-14-5-3-2-4-6-14/h2-10,19H,11-12H2,1H3,(H,20,21)
• InChIKey: JLAYHQZRQPWOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02232736
• PubChem SID: 160993493
• PubChem CID: 864797

CALCULATED PROPERTIES

• Acid pKa: 13.87289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5436992
• LogD (pH = 7.4): 2.2443125
• Log P: 3.2755148
• Molar Refractivity: 87.4969 cm^3
• Polarizability: 32.751274 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false