1-amino-4-(propan-2-yl)cyclohexane-1-carbonitrile

• ChemBase ID: 248787
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: N#CC1(N)CCC(CC1)C(C)C
• Canonical SMILES: N#CC1(N)CCC(CC1)C(C)C
• InChI: InChI=1S/C10H18N2/c1-8(2)9-3-5-10(12,7-11)6-4-9/h8-9H,3-6,12H2,1-2H3
• InChIKey: KZVYXXOSVVUBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-(propan-2-yl)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 1-amino-4-isopropylcyclohexane-1-carbonitrile
• Synonyms: 1-amino-4-(propan-2-yl)cyclohexane-1-carbonitrile

Database IDs

• MDL Number: MFCD16853286
• PubChem SID: 164304697
• PubChem CID: 45096280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4464976
• LogD (pH = 7.4): 1.8083693
• Log P: 1.9564978
• Molar Refractivity: 49.7349 cm^3
• Polarizability: 19.794243 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%