3-[(benzylamino)methyl]-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 12905
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c1c(c2c(cc1C)cc(c(=O)[nH]2)CNCc1ccccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CNCc1ccccc1
• InChI: InChI=1S/C19H20N2O/c1-13-8-14(2)18-16(9-13)10-17(19(22)21-18)12-20-11-15-6-4-3-5-7-15/h3-10,20H,11-12H2,1-2H3,(H,21,22)
• InChIKey: MZTPZIHLTIBDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzylamino)methyl]-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(benzylamino)methyl]-6,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-(Benzylamino-methyl)-6,8-dimethyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02591900
• PubChem SID: 160976212
• PubChem CID: 864740

CALCULATED PROPERTIES

• Acid pKa: 14.027842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0550865
• LogD (pH = 7.4): 2.7550726
• Log P: 3.7889361
• Molar Refractivity: 92.5381 cm^3
• Polarizability: 34.518147 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