1-(dimethylamino)cyclohexane-1-carbonitrile

• ChemBase ID: 33624
• Molecular Formular: C9H16N2
• Molecular Mass: 152.23674
• Monoisotopic Mass: 152.13134852
• SMILES: N#CC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)C#N)C
• InChI: InChI=1S/C9H16N2/c1-11(2)9(8-10)6-4-3-5-7-9/h3-7H2,1-2H3
• InChIKey: SDHHZJUUIBWPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 16499-30-2
• MDL Number: MFCD00086186
• PubChem SID: 160996931
• PubChem CID: 101188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7923215
• LogD (pH = 7.4): 1.7110211
• Log P: 1.7535193
• Molar Refractivity: 46.106 cm^3
• Polarizability: 17.949629 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false