4-chloro-2-(cyclohexylamino)benzonitrile

• ChemBase ID: 270316
• Molecular Formular: C13H15ClN2
• Molecular Mass: 234.7246
• Monoisotopic Mass: 234.09237617
• SMILES: c1(c(C#N)ccc(c1)Cl)NC1CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1NC1CCCCC1)Cl
• InChI: InChI=1S/C13H15ClN2/c14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12/h6-8,12,16H,1-5H2
• InChIKey: LQXOZTQPPYEROY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(cyclohexylamino)benzonitrile
• IUPAC Traditional name: 4-chloro-2-(cyclohexylamino)benzonitrile
• Synonyms: 4-chloro-2-(cyclohexylamino)benzonitrile

Database IDs

• MDL Number: MFCD12118976
• PubChem SID: 164326226
• PubChem CID: 15207024

CALCULATED PROPERTIES

• Acid pKa: 17.44637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7045276
• LogD (pH = 7.4): 3.7054238
• Log P: 3.7054353
• Molar Refractivity: 67.7924 cm^3
• Polarizability: 25.482164 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.626

Product Information

• Purity: 95%