2-amino-2-ethylbutanenitrile hydrochloride

• ChemBase ID: 259488
• Molecular Formular: C6H13ClN2
• Molecular Mass: 148.63382
• Monoisotopic Mass: 148.07672611
• SMILES: N#CC(N)(CC)CC.Cl
• Canonical SMILES: CCC(C#N)(CC)N.Cl
• InChI: InChI=1S/C6H12N2.ClH/c1-3-6(8,4-2)5-7;/h3-4,8H2,1-2H3;1H
• InChIKey: JCSZRBHXYSZDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858069
• PubChem SID: 164315398
• PubChem CID: 42940259

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

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%