3-methylbutanimidamide hydrochloride

• ChemBase ID: 234926
• Molecular Formular: C5H13ClN2
• Molecular Mass: 136.62312
• Monoisotopic Mass: 136.07672611
• SMILES: C(=N)(N)CC(C)C.Cl
• Canonical SMILES: CC(CC(=N)N)C.Cl
• InChI: InChI=1S/C5H12N2.ClH/c1-4(2)3-5(6)7;/h4H,3H2,1-2H3,(H3,6,7);1H
• InChIKey: SYMBJSDZFDGMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanimidamide hydrochloride
• IUPAC Traditional name: 3-methylbutanimidamide hydrochloride
• Synonyms: 3-methylbutanimidamide hydrochloride

Database IDs

• CAS Number: 57297-27-5
• MDL Number: MFCD10697953
• PubChem SID: 164290836
• PubChem CID: 18967932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.94379
• LogD (pH = 7.4): -1.9433708
• Log P: 0.47166348
• Molar Refractivity: 40.8365 cm^3
• Polarizability: 11.801808 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%; 98%