8-methyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 30296
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: [nH]1c(=O)c(cc2c1c(ccc2)C)CNCCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CCNCc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H22N2O/c1-14-5-3-7-16(11-14)9-10-21-13-18-12-17-8-4-6-15(2)19(17)22-20(18)23/h3-8,11-12,21H,9-10,13H2,1-2H3,(H,22,23)
• InChIKey: PAUKZWZGQWSTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 8-methyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 8-Methyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD03274966
• PubChem SID: 160993603
• PubChem CID: 3176404

CALCULATED PROPERTIES

• Acid pKa: 13.701085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97421414
• LogD (pH = 7.4): 2.3180943
• Log P: 4.077597
• Molar Refractivity: 97.2931 cm^3
• Polarizability: 36.287636 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false