3-butyl-2,8-dimethylquinolin-4-ol

• ChemBase ID: 182159
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: n1c2c(c(c(c1C)CCCC)O)cccc2C
• Canonical SMILES: CCCCc1c(C)nc2c(c1O)cccc2C
• InChI: InChI=1S/C15H19NO/c1-4-5-8-12-11(3)16-14-10(2)7-6-9-13(14)15(12)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
• InChIKey: PWVXQLQPHXQZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-butyl-2,8-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164238069
• PubChem CID: 3100730

CALCULATED PROPERTIES

• Acid pKa: 11.374494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3154373
• LogD (pH = 7.4): 4.31916
• Log P: 4.319254
• Molar Refractivity: 70.4371 cm^3
• Polarizability: 28.429403 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds