2-amino-3-methylbutanenitrile hydrochloride

• ChemBase ID: 272426
• Molecular Formular: C5H11ClN2
• Molecular Mass: 134.60724
• Monoisotopic Mass: 134.06107604
• SMILES: N#CC(N)C(C)C.Cl
• Canonical SMILES: NC(C(C)C)C#N.Cl
• InChI: InChI=1S/C5H10N2.ClH/c1-4(2)5(7)3-6;/h4-5H,7H2,1-2H3;1H
• InChIKey: KXSJOLXKFUAJGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbutanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-3-methylbutanenitrile hydrochloride
• Synonyms: 2-amino-3-methylbutanenitrile hydrochloride

Database IDs

• MDL Number: MFCD18380682
• PubChem SID: 164328336
• PubChem CID: 12296529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92351276
• LogD (pH = 7.4): 0.27434963
• Log P: 0.36673278
• Molar Refractivity: 28.4722 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%