7-chloro-N-(3-methylbutan-2-yl)quinolin-4-amine

• ChemBase ID: 258887
• Molecular Formular: C14H17ClN2
• Molecular Mass: 248.75118
• Monoisotopic Mass: 248.10802623
• SMILES: c12c(NC(C(C)C)C)ccnc1cc(cc2)Cl
• Canonical SMILES: CC(C(Nc1ccnc2c1ccc(c2)Cl)C)C
• InChI: InChI=1S/C14H17ClN2/c1-9(2)10(3)17-13-6-7-16-14-8-11(15)4-5-12(13)14/h4-10H,1-3H3,(H,16,17)
• InChIKey: ZSBVDOWKCDSPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(3-methylbutan-2-yl)quinolin-4-amine
• IUPAC Traditional name: 7-chloro-N-(3-methylbutan-2-yl)quinolin-4-amine
• Synonyms: 7-chloro-N-(3-methylbutan-2-yl)quinolin-4-amine

Database IDs

• MDL Number: MFCD11174103
• PubChem SID: 164314797
• PubChem CID: 42909547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6538188
• LogD (pH = 7.4): 3.6367986
• Log P: 3.8686016
• Molar Refractivity: 73.1409 cm^3
• Polarizability: 29.17609 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.077

Product Information

• Purity: 95%