3-{[(2-hydroxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 11287
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CNCCO
• Canonical SMILES: Cc1cc2cc(CNCCO)c(=O)[nH]c2cc1
• InChI: InChI=1S/C13H16N2O2/c1-9-2-3-12-10(6-9)7-11(13(17)15-12)8-14-4-5-16/h2-3,6-7,14,16H,4-5,8H2,1H3,(H,15,17)
• InChIKey: OSHJYYJHBGITDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-hydroxyethyl)amino]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-hydroxyethyl)amino]methyl}-6-methyl-1H-quinolin-2-one
• Synonyms: 3-[(2-Hydroxyethylamino)-methyl]-6-methyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02232737
• PubChem SID: 160974594
• PubChem CID: 3142492

CALCULATED PROPERTIES

• Acid pKa: 13.864928
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9018917
• LogD (pH = 7.4): -0.21164541
• Log P: 0.8609396
• Molar Refractivity: 69.1766 cm^3
• Polarizability: 25.583036 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false