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

• ChemBase ID: 121464
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: n1c(cc(c2c1cccc2)CNc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)NCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c1-21-14-8-6-13(7-9-14)18-11-12-10-17(20)19-16-5-3-2-4-15(12)16/h2-10,18H,11H2,1H3,(H,19,20)
• InChIKey: LLZFXSGMYUWWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215817
• PubChem CID: 1850508

CALCULATED PROPERTIES

• Acid pKa: 11.296482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3583376
• LogD (pH = 7.4): 3.459856
• Log P: 3.4613726
• Molar Refractivity: 83.5433 cm^3
• Polarizability: 32.6679 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true