1-(methylamino)cyclohexane-1-carbonitrile

• ChemBase ID: 234940
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N#CC1(NC)CCCCC1
• Canonical SMILES: CNC1(CCCCC1)C#N
• InChI: InChI=1S/C8H14N2/c1-10-8(7-9)5-3-2-4-6-8/h10H,2-6H2,1H3
• InChIKey: DSMAHJDZYJDGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6289-40-3
• MDL Number: MFCD00972028
• PubChem SID: 164290850
• PubChem CID: 94865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58029866
• LogD (pH = 7.4): 1.3430169
• Log P: 1.3704714
• Molar Refractivity: 40.8113 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.89

Product Information

• Purity: 95%