4-(2-methylpropyl)quinoline

• ChemBase ID: 108952
• Molecular Formular: C13H15N
• Molecular Mass: 185.2649
• Monoisotopic Mass: 185.12044949
• SMILES: CC(C)Cc1ccnc2c1cccc2
• Canonical SMILES: CC(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C13H15N/c1-10(2)9-11-7-8-14-13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3
• InChIKey: ZFIHCQGXRHANID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)quinoline
• IUPAC Traditional name: 4-(2-methylpropyl)quinoline
• Synonyms: 4-ISOBUTYLQUINOLINE

Database IDs

• CAS Number: 1333-58-0
• PubChem SID: 162095674
• PubChem CID: 74005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6725223
• LogD (pH = 7.4): 3.8182216
• Log P: 3.8204782
• Molar Refractivity: 58.7711 cm^3
• Polarizability: 24.376673 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209338

MP Biomedicals Rare Chemical collection