2,2,6,6-tetramethylpiperidine-4-carbonitrile

• ChemBase ID: 178457
• Molecular Formular: C10H18N2
• Molecular Mass: 166.26332
• Monoisotopic Mass: 166.14699859
• SMILES: C1(CC(NC(C1)(C)C)(C)C)C#N
• Canonical SMILES: N#CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C10H18N2/c1-9(2)5-8(7-11)6-10(3,4)12-9/h8,12H,5-6H2,1-4H3
• InChIKey: DOKXGFDUBRWFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethylpiperidine-4-carbonitrile
• IUPAC Traditional name: 2,2,6,6-tetramethylpiperidine-4-carbonitrile
• Synonyms: 2,2,6,6-Tetramethyl-4-piperidinecarbonitrile; 2,2,6,6-Tetramethyl-4-cyanopiperidine

Database IDs

• CAS Number: 67845-90-3
• PubChem SID: 164234367
• PubChem CID: 105777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8628318
• LogD (pH = 7.4): -0.9107157
• Log P: 1.3324845
• Molar Refractivity: 50.1686 cm^3
• Polarizability: 19.794243 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Beige Solid
• Melting Point: >230°C (dec.)