1-(phenylamino)cyclohexane-1-carbonitrile

• ChemBase ID: 252518
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N#CC1(Nc2ccccc2)CCCCC1
• Canonical SMILES: N#CC1(CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C13H16N2/c14-11-13(9-5-2-6-10-13)15-12-7-3-1-4-8-12/h1,3-4,7-8,15H,2,5-6,9-10H2
• InChIKey: PLWMXJKEKOKJQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylamino)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-(phenylamino)cyclohexane-1-carbonitrile
• Synonyms: 1-anilinocyclohexanecarbonitrile

Database IDs

• CAS Number: 64269-06-3
• MDL Number: MFCD08166730
• PubChem SID: 164308428
• PubChem CID: 291030

CALCULATED PROPERTIES

• Acid pKa: 14.520507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0093088
• LogD (pH = 7.4): 3.009373
• Log P: 3.009374
• Molar Refractivity: 62.3697 cm^3
• Polarizability: 23.485357 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.691

Product Information

• Purity: 95%