7-chloro-N-(4-methylcyclohexyl)quinolin-4-amine

• ChemBase ID: 258476
• Molecular Formular: C16H19ClN2
• Molecular Mass: 274.78846
• Monoisotopic Mass: 274.1236763
• SMILES: c12c(NC3CCC(CC3)C)ccnc1cc(cc2)Cl
• Canonical SMILES: CC1CCC(CC1)Nc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C16H19ClN2/c1-11-2-5-13(6-3-11)19-15-8-9-18-16-10-12(17)4-7-14(15)16/h4,7-11,13H,2-3,5-6H2,1H3,(H,18,19)
• InChIKey: IAFYSNRHYJTSMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N-(4-methylcyclohexyl)quinolin-4-amine
• IUPAC Traditional name: 7-chloro-N-(4-methylcyclohexyl)quinolin-4-amine
• Synonyms: 7-chloro-N-(4-methylcyclohexyl)quinolin-4-amine

Database IDs

• MDL Number: MFCD11618150
• PubChem SID: 164314386
• PubChem CID: 30050859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.079274
• LogD (pH = 7.4): 4.06228
• Log P: 4.294013
• Molar Refractivity: 80.5407 cm^3
• Polarizability: 32.129684 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.861

Product Information

• Purity: 95%