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

• ChemBase ID: 119478
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: n1c(cc(c2c1cccc2)CNC(C)C)O
• Canonical SMILES: CC(NCc1cc(O)nc2c1cccc2)C
• InChI: InChI=1S/C13H16N2O/c1-9(2)14-8-10-7-13(16)15-12-6-4-3-5-11(10)12/h3-7,9,14H,8H2,1-2H3,(H,15,16)
• InChIKey: RVQQGUSNTMKBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107975
• PubChem CID: 1831396

CALCULATED PROPERTIES

• Acid pKa: 11.3044405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4184326
• LogD (pH = 7.4): 0.6816632
• Log P: 2.614204
• Molar Refractivity: 64.6891 cm^3
• Polarizability: 26.495731 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true