4-{[(3-hydroxypropyl)amino]methyl}quinolin-2-ol

• ChemBase ID: 119477
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1c(cc(c2c1cccc2)CNCCCO)O
• Canonical SMILES: OCCCNCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c16-7-3-6-14-9-10-8-13(17)15-12-5-2-1-4-11(10)12/h1-2,4-5,8,14,16H,3,6-7,9H2,(H,15,17)
• InChIKey: JTYAUFOGOOURMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-hydroxypropyl)amino]methyl}quinolin-2-ol
• IUPAC Traditional name: 4-{[(3-hydroxypropyl)amino]methyl}quinolin-2-ol
• Synonyms: 4-(((3-hydroxypropyl)amino)methyl)quinolin-2-ol

Database IDs

• PubChem SID: 162107616
• PubChem CID: 665199

CALCULATED PROPERTIES

• Acid pKa: 11.300258
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7295359
• LogD (pH = 7.4): -0.3319033
• Log P: 1.3499992
• Molar Refractivity: 66.6794 cm^3
• Polarizability: 27.072186 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true