2-(propan-2-yloxy)ethanimidamide hydrochloride

• ChemBase ID: 243346
• Molecular Formular: C5H13ClN2O
• Molecular Mass: 152.62252
• Monoisotopic Mass: 152.07164073
• SMILES: C(=N)(COC(C)C)N.Cl
• Canonical SMILES: CC(OCC(=N)N)C.Cl
• InChI: InChI=1S/C5H12N2O.ClH/c1-4(2)8-3-5(6)7;/h4H,3H2,1-2H3,(H3,6,7);1H
• InChIKey: WXEPOLDPPGCMJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-isopropoxyethanimidamide hydrochloride
• Synonyms: 2-(propan-2-yloxy)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22578651
• PubChem SID: 164299256
• PubChem CID: 71757229

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7713163
• LogD (pH = 7.4): -2.4801533
• Log P: -0.36119872
• Molar Refractivity: 42.6808 cm^3
• Polarizability: 12.503296 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.543

Product Information

• Purity: 95%