4-methyl-1-(methylamino)cyclohexane-1-carbonitrile

• ChemBase ID: 234604
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CC1(NC)CCC(CC1)C
• Canonical SMILES: CNC1(C#N)CCC(CC1)C
• InChI: InChI=1S/C9H16N2/c1-8-3-5-9(7-10,11-2)6-4-8/h8,11H,3-6H2,1-2H3
• InChIKey: XBYWYHKMZWCSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(methylamino)cyclohexane-1-carbonitrile
• IUPAC Traditional name: 4-methyl-1-(methylamino)cyclohexane-1-carbonitrile
• Synonyms: 4-methyl-1-(methylamino)cyclohexanecarbonitrile

Database IDs

• MDL Number: MFCD06357340
• PubChem SID: 164290514
• PubChem CID: 2507736

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.868007
• LogD (pH = 7.4): 1.6300865
• Log P: 1.6574905
• Molar Refractivity: 45.3599 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.409

Product Information

• Purity: 95%