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

• ChemBase ID: 12889
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: c1(ccc2c(c1)cc(c(=O)[nH]2)CNCCCO)C
• Canonical SMILES: Cc1cc2cc(CNCCCO)c(=O)[nH]c2cc1
• InChI: InChI=1S/C14H18N2O2/c1-10-3-4-13-11(7-10)8-12(14(18)16-13)9-15-5-2-6-17/h3-4,7-8,15,17H,2,5-6,9H2,1H3,(H,16,18)
• InChIKey: NDHUHDYGQMILBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02742046
• PubChem SID: 160976196
• PubChem CID: 3142491

CALCULATED PROPERTIES

• Acid pKa: 13.8692255
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.9970037
• LogD (pH = 7.4): -0.39209768
• Log P: 0.9208994
• Molar Refractivity: 74.042 cm^3
• Polarizability: 27.424887 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