2-amino-3,3-dimethylbutanenitrile

• ChemBase ID: 286649
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CC(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)C#N
• InChI: InChI=1S/C6H12N2/c1-6(2,3)5(8)4-7/h5H,8H2,1-3H3
• InChIKey: YMBBAMWCPVGAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-dimethylbutanenitrile
• IUPAC Traditional name: 2-amino-3,3-dimethylbutanenitrile
• Synonyms: 2-amino-3,3-dimethylbutanenitrile

Database IDs

• MDL Number: MFCD14625426
• PubChem SID: 180672180
• PubChem CID: 11378465

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2936079
• LogD (pH = 7.4): 0.69316876
• Log P: 0.74473363
• Molar Refractivity: 32.8703 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 49.81 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%