2-amino-2,3-dimethylbutanenitrile

• ChemBase ID: 70408
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C(#N)C(C(C)C)(C)N
• Canonical SMILES: CC(C(C#N)(N)C)C
• InChI: InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
• InChIKey: CAOHBROWLMCZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,3-dimethylbutanenitrile
• IUPAC Traditional name: 2-amino-2,3-dimethylbutanenitrile
• Synonyms: 2-Amino-2,3-dimethylbutanenitrile; 2-Amino-2,3-dimethyl-butyronitrile

Database IDs

• CAS Number: 13893-53-3
• MDL Number: MFCD00661864
• PubChem SID: 162036127
• PubChem CID: 94355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.72662216
• LogD (pH = 7.4): 0.6463508
• Log P: 0.7994987
• Molar Refractivity: 33.1855 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 131°C
• Hydrophobicity(logP): 0.164

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%