5,7-dimethyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 30297
• Molecular Formular: C21H24N2O
• Molecular Mass: 320.42806
• Monoisotopic Mass: 320.1888634
• SMILES: c1(c(=O)[nH]c2c(c1)c(cc(c2)C)C)CNCCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CCNCc1cc2c(C)cc(cc2[nH]c1=O)C
• InChI: InChI=1S/C21H24N2O/c1-14-5-4-6-17(10-14)7-8-22-13-18-12-19-16(3)9-15(2)11-20(19)23-21(18)24/h4-6,9-12,22H,7-8,13H2,1-3H3,(H,23,24)
• InChIKey: VOSXPWLKYKPTKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 5,7-dimethyl-3-({[2-(3-methylphenyl)ethyl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 5,7-Dimethyl-3-[(2-m-tolyl-ethylamino)-methyl]-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD08690172
• PubChem SID: 160993604
• PubChem CID: 18524515

CALCULATED PROPERTIES

• Acid pKa: 13.577761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4830965
• LogD (pH = 7.4): 2.815501
• Log P: 4.5910187
• Molar Refractivity: 102.3343 cm^3
• Polarizability: 38.053238 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