3-[(cyclobutylamino)methyl]quinolin-2-ol

• ChemBase ID: 237140
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: n1c(c(cc2c1cccc2)CNC1CCC1)O
• Canonical SMILES: Oc1nc2ccccc2cc1CNC1CCC1
• InChI: InChI=1S/C14H16N2O/c17-14-11(9-15-12-5-3-6-12)8-10-4-1-2-7-13(10)16-14/h1-2,4,7-8,12,15H,3,5-6,9H2,(H,16,17)
• InChIKey: KDIJVLHLWGBKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclobutylamino)methyl]quinolin-2-ol
• IUPAC Traditional name: 3-[(cyclobutylamino)methyl]quinolin-2-ol
• Synonyms: 3-[(cyclobutylamino)methyl]quinolin-2-ol

Database IDs

• MDL Number: MFCD17338175
• PubChem SID: 164293050
• PubChem CID: 18525128

CALCULATED PROPERTIES

• Acid pKa: 10.646954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32161364
• LogD (pH = 7.4): 0.473553
• Log P: 2.5788708
• Molar Refractivity: 67.3339 cm^3
• Polarizability: 27.599379 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%