ethyl 3-methylbutanecarboximidate hydrochloride

• ChemBase ID: 235570
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: C(=N)(CC(C)C)OCC.Cl
• Canonical SMILES: CCOC(=N)CC(C)C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-4-9-7(8)5-6(2)3;/h6,8H,4-5H2,1-3H3;1H
• InChIKey: JFVSYMXTFJYMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylbutanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl 3-methylbutanecarboximidate hydrochloride
• Synonyms: ethyl 3-methylbutanecarboximidate hydrochloride

Database IDs

• MDL Number: MFCD18433813
• PubChem SID: 164291480
• PubChem CID: 71755542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24856474
• LogD (pH = 7.4): 1.3648359
• Log P: 1.6910747
• Molar Refractivity: 48.6788 cm^3
• Polarizability: 15.040784 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%