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

• ChemBase ID: 119479
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1c(cc(c2c1cccc2)CNCCOC)O
• Canonical SMILES: COCCNCc1cc(O)nc2c1cccc2
• InChI: InChI=1S/C13H16N2O2/c1-17-7-6-14-9-10-8-13(16)15-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7,9H2,1H3,(H,15,16)
• InChIKey: ODUKLTCGRKESLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107617
• PubChem CID: 4905897

CALCULATED PROPERTIES

• Acid pKa: 11.298869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0174463
• LogD (pH = 7.4): 0.55928737
• Log P: 1.933166
• Molar Refractivity: 66.5652 cm^3
• Polarizability: 27.146997 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true