2-[4-(propan-2-yl)phenoxy]ethanimidamide hydrochloride

• ChemBase ID: 240244
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=N)(COc1ccc(cc1)C(C)C)N.Cl
• Canonical SMILES: CC(c1ccc(cc1)OCC(=N)N)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8(2)9-3-5-10(6-4-9)14-7-11(12)13;/h3-6,8H,7H2,1-2H3,(H3,12,13);1H
• InChIKey: YCEKGBKZCQMALK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-isopropylphenoxy)ethanimidamide hydrochloride
• Synonyms: 2-[4-(propan-2-yl)phenoxy]ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD22392095
• PubChem SID: 164296154
• PubChem CID: 71756508

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6064426
• LogD (pH = 7.4): -0.23594703
• Log P: 1.8014525
• Molar Refractivity: 67.2129 cm^3
• Polarizability: 21.996494 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.908

Product Information

• Purity: 95%