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

• ChemBase ID: 12888
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1c(cc2c(c1)cc(c(=O)[nH]2)CNCCCO)C
• Canonical SMILES: OCCCNCc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C14H18N2O2/c1-10-3-4-11-8-12(9-15-5-2-6-17)14(18)16-13(11)7-10/h3-4,7-8,15,17H,2,5-6,9H2,1H3,(H,16,18)
• InChIKey: IEJIICQQAFWNDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02232735
• PubChem SID: 160976195
• PubChem CID: 3142489

CALCULATED PROPERTIES

• Acid pKa: 13.559525
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.001903
• LogD (pH = 7.4): -0.40091592
• Log P: 0.9208994
• Molar Refractivity: 74.042 cm^3
• Polarizability: 27.424967 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