2-amino-2-cyclohexylacetonitrile hydrochloride

• ChemBase ID: 286541
• Molecular Formular: C8H15ClN2
• Molecular Mass: 174.6711
• Monoisotopic Mass: 174.09237617
• SMILES: N#CC(C1CCCCC1)N.Cl
• Canonical SMILES: NC(C1CCCCC1)C#N.Cl
• InChI: InChI=1S/C8H14N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h7-8H,1-5,10H2;1H
• InChIKey: YMQVTKLZGTXZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-cyclohexylacetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-cyclohexylacetonitrile hydrochloride
• Synonyms: 2-amino-2-cyclohexylacetonitrile hydrochloride

Database IDs

• MDL Number: MFCD22056493
• PubChem SID: 180672072
• PubChem CID: 73994889

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: 192 - 194°C
• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%