3-butyl-2-methylquinolin-4-ol

• ChemBase ID: 180796
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: n1c(c(c(c2c1cccc2)O)CCCC)C
• Canonical SMILES: CCCCc1c(C)nc2c(c1O)cccc2
• InChI: InChI=1S/C14H17NO/c1-3-4-7-11-10(2)15-13-9-6-5-8-12(13)14(11)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
• InChIKey: SAPBEXPMVFDOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236706
• PubChem CID: 1747623

CALCULATED PROPERTIES

• Acid pKa: 11.083545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8019454
• LogD (pH = 7.4): 3.8056943
• Log P: 3.8058326
• Molar Refractivity: 65.3959 cm^3
• Polarizability: 26.66365 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