4-[(benzylamino)methyl]quinolin-2-ol

• ChemBase ID: 121465
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: n1c(cc(c2c1cccc2)CNCc1ccccc1)O
• Canonical SMILES: Oc1cc(CNCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C17H16N2O/c20-17-10-14(15-8-4-5-9-16(15)19-17)12-18-11-13-6-2-1-3-7-13/h1-10,18H,11-12H2,(H,19,20)
• InChIKey: OGXTXTYDUFKJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzylamino)methyl]quinolin-2-ol
• IUPAC Traditional name: 4-[(benzylamino)methyl]quinolin-2-ol
• Synonyms: 4-((benzylamino)methyl)quinolin-2-ol

Database IDs

• PubChem SID: 162215818
• PubChem CID: 1399537

CALCULATED PROPERTIES

• Acid pKa: 11.2989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7441129
• LogD (pH = 7.4): 2.3113546
• Log P: 3.7046146
• Molar Refractivity: 80.1343 cm^3
• Polarizability: 32.44233 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true