4-{[(4-methylphenyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 16616
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c12c(CNc3ccc(cc3)C)cc(=O)[nH]c1cccc2
• Canonical SMILES: Cc1ccc(cc1)NCc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H16N2O/c1-12-6-8-14(9-7-12)18-11-13-10-17(20)19-16-5-3-2-4-15(13)16/h2-10,18H,11H2,1H3,(H,19,20)
• InChIKey: DXTZDUKNLNOJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-methylphenyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{[(4-methylphenyl)amino]methyl}-1H-quinolin-2-one
• Synonyms: 4-(p-Tolylamino-methyl)-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02575281
• PubChem SID: 160979923
• PubChem CID: 862744

CALCULATED PROPERTIES

• Acid pKa: 13.762052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0442584
• LogD (pH = 7.4): 3.0931277
• Log P: 3.0937881
• Molar Refractivity: 84.3676 cm^3
• Polarizability: 30.508867 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false