3-{[(3-hydroxypropyl)amino]methyl}-7,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 11294
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: [nH]1c(=O)c(cc2c1c(c(cc2)C)C)CNCCCO
• Canonical SMILES: Cc1c(C)ccc2c1[nH]c(=O)c(c2)CNCCCO
• InChI: InChI=1S/C15H20N2O2/c1-10-4-5-12-8-13(9-16-6-3-7-18)15(19)17-14(12)11(10)2/h4-5,8,16,18H,3,6-7,9H2,1-2H3,(H,17,19)
• InChIKey: OCJPLOHJEQMZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-hydroxypropyl)amino]methyl}-7,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(3-hydroxypropyl)amino]methyl}-7,8-dimethyl-1H-quinolin-2-one
• Synonyms: 3-[(3-Hydroxy-propylamino)-methyl]-7,8-dimethyl-1H-quinolin-2-one

Database IDs

• MDL Number: MFCD02742449
• PubChem SID: 160974601
• PubChem CID: 3142783

CALCULATED PROPERTIES

• Acid pKa: 13.701695
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4898535
• LogD (pH = 7.4): 0.11001903
• Log P: 1.4343208
• Molar Refractivity: 79.0832 cm^3
• Polarizability: 29.190214 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false