6-methoxy-3-{[(propan-2-yl)amino]methyl}quinolin-2-ol

• ChemBase ID: 201921
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1c(c(cc2c1ccc(c2)OC)CNC(C)C)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CNC(C)C
• InChI: InChI=1S/C14H18N2O2/c1-9(2)15-8-11-6-10-7-12(18-3)4-5-13(10)16-14(11)17/h4-7,9,15H,8H2,1-3H3,(H,16,17)
• InChIKey: QJPKYPMWWGAWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-{[(propan-2-yl)amino]methyl}quinolin-2-ol
• IUPAC Traditional name: 3-[(isopropylamino)methyl]-6-methoxyquinolin-2-ol

Database IDs

• PubChem SID: 164257831
• PubChem CID: 909009

CALCULATED PROPERTIES

• Acid pKa: 10.906053
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6229172
• LogD (pH = 7.4): 0.08281103
• Log P: 2.2607558
• Molar Refractivity: 71.1523 cm^3
• Polarizability: 28.974089 Å^3
• Polar Surface Area: 54.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds