3-({[(4-methoxyphenyl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 30298
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C19H20N2O2/c1-13-3-6-15-10-16(19(22)21-18(15)9-13)12-20-11-14-4-7-17(23-2)8-5-14/h3-10,20H,11-12H2,1-2H3,(H,21,22)
• InChIKey: USGCLAIEENMWIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-methoxyphenyl)methyl]amino}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(4-methoxyphenyl)methyl]amino}methyl)-7-methyl-1H-quinolin-2-one
• Synonyms: 3-[(4-Methoxy-benzylamino)-methyl]-7-methyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD03049414
• PubChem SID: 160993605
• PubChem CID: 860977

CALCULATED PROPERTIES

• Acid pKa: 13.56127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44065797
• LogD (pH = 7.4): 2.1556034
• Log P: 3.1178436
• Molar Refractivity: 93.9601 cm^3
• Polarizability: 35.244637 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false