2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 230117
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c12c(nc(cc1NCCO)C)ccc(c2)OC
• Canonical SMILES: OCCNc1cc(C)nc2c1cc(OC)cc2
• InChI: InChI=1S/C13H16N2O2/c1-9-7-13(14-5-6-16)11-8-10(17-2)3-4-12(11)15-9/h3-4,7-8,16H,5-6H2,1-2H3,(H,14,15)
• InChIKey: HOWVJJXVLJBFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(6-methoxy-2-methylquinolin-4-yl)amino]ethanol
• Synonyms: 2-(6-Methoxy-2-methyl-quinolin-4-ylamino)-ethanol

Database IDs

• MDL Number: MFCD01011937
• PubChem SID: 164286027
• PubChem CID: 2404839

CALCULATED PROPERTIES

• Acid pKa: 15.588382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9056361
• LogD (pH = 7.4): -0.36148742
• Log P: 0.8872755
• Molar Refractivity: 67.5201 cm^3
• Polarizability: 26.662188 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%