2-amino-2-cyclohexylacetonitrile

• ChemBase ID: 255140
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CC(C1CCCCC1)N
• Canonical SMILES: NC(C1CCCCC1)C#N
• InChI: InChI=1S/C8H14N2/c9-6-8(10)7-4-2-1-3-5-7/h7-8H,1-5,10H2
• InChIKey: CBRUYTAKOYULDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-cyclohexylacetonitrile
• IUPAC Traditional name: 2-amino-2-cyclohexylacetonitrile
• Synonyms: amino(cyclohexyl)acetonitrile

Database IDs

• MDL Number: MFCD09737888
• PubChem SID: 164311050
• PubChem CID: 11263793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03829435
• LogD (pH = 7.4): 1.1474152
• Log P: 1.2367128
• Molar Refractivity: 40.473 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%