3-butyl-6-methoxy-2-methylquinolin-4-ol

• ChemBase ID: 181195
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c12c(c(c(nc1ccc(c2)OC)C)CCCC)O
• Canonical SMILES: CCCCc1c(C)nc2c(c1O)cc(cc2)OC
• InChI: InChI=1S/C15H19NO2/c1-4-5-6-12-10(2)16-14-8-7-11(18-3)9-13(14)15(12)17/h7-9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: FXCPPRVOLDBWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-6-methoxy-2-methylquinolin-4-ol
• IUPAC Traditional name: 3-butyl-6-methoxy-2-methylquinolin-4-ol

Database IDs

• PubChem SID: 164237105
• PubChem CID: 1755685

CALCULATED PROPERTIES

• Acid pKa: 11.273577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.643905
• LogD (pH = 7.4): 3.6480498
• Log P: 3.6481614
• Molar Refractivity: 71.8591 cm^3
• Polarizability: 29.13898 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds