4-(cyclohexylamino)benzonitrile

• ChemBase ID: 290983
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#Cc1ccc(NC2CCCCC2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC1CCCCC1
• InChI: InChI=1S/C13H16N2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h6-9,12,15H,1-5H2
• InChIKey: KCAYROWWJMYZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180336-49-6
• PubChem SID: 180676514
• PubChem CID: 11252643

CALCULATED PROPERTIES

• Acid pKa: 19.964716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1004632
• LogD (pH = 7.4): 3.101379
• Log P: 3.1013906
• Molar Refractivity: 62.9876 cm^3
• Polarizability: 23.634544 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%