2-amino-2-ethylbutanenitrile

• ChemBase ID: 265061
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CC(N)(CC)CC
• Canonical SMILES: CCC(C#N)(CC)N
• InChI: InChI=1S/C6H12N2/c1-3-6(8,4-2)5-7/h3-4,8H2,1-2H3
• InChIKey: AUWOKGIWMDMIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-ethylbutanenitrile
• IUPAC Traditional name: 2-amino-2-ethylbutanenitrile
• Synonyms: 2-amino-2-ethylbutanenitrile

Database IDs

• MDL Number: MFCD09730785
• PubChem SID: 164320971
• PubChem CID: 12745213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5688635
• LogD (pH = 7.4): 0.8039664
• Log P: 0.95704824
• Molar Refractivity: 33.2379 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%