1-butyl-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 288661
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: O=c1n(CCCC)c2c(cccc2)c(C)c1
• Canonical SMILES: CCCCn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C14H17NO/c1-3-4-9-15-13-8-6-5-7-12(13)11(2)10-14(15)16/h5-8,10H,3-4,9H2,1-2H3
• InChIKey: BDQRFECVDXBVMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-butyl-4-methylquinolin-2-one
• Synonyms: 1-Butyl-4-methylquinolin-2(1H)-one

Database IDs

• CAS Number: 32511-84-5
• PubChem SID: 180674192
• PubChem CID: 269196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0845017
• LogD (pH = 7.4): 3.084502
• Log P: 3.084502
• Molar Refractivity: 66.5507 cm^3
• Polarizability: 25.374239 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%