2-[4-(cyclohexylamino)phenyl]acetonitrile

• ChemBase ID: 266422
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N#CCc1ccc(NC2CCCCC2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)NC1CCCCC1
• InChI: InChI=1S/C14H18N2/c15-11-10-12-6-8-14(9-7-12)16-13-4-2-1-3-5-13/h6-9,13,16H,1-5,10H2
• InChIKey: GTEHIRQTNHTJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclohexylamino)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(cyclohexylamino)phenyl]acetonitrile
• Synonyms: 2-[4-(cyclohexylamino)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD12038984
• PubChem SID: 164322332
• PubChem CID: 43722250

CALCULATED PROPERTIES

• Acid pKa: 14.799868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8137968
• LogD (pH = 7.4): 2.9391334
• Log P: 2.9409916
• Molar Refractivity: 67.5529 cm^3
• Polarizability: 25.326672 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.094

Product Information

• Purity: 95%