2-(3-methoxyphenoxy)ethanimidamide hydrochloride

• ChemBase ID: 30871
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: C(=N)(COc1cc(OC)ccc1)N.Cl
• Canonical SMILES: COc1cccc(c1)OCC(=N)N.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-12-7-3-2-4-8(5-7)13-6-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
• InChIKey: PVRIFOYQLZAHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenoxy)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(3-methoxyphenoxy)ethanimidamide hydrochloride
• Synonyms: 2-(3-Methoxy-phenoxy)-acetamidine hydrochloride

Database IDs

• MDL Number: MFCD11506520
• PubChem SID: 160994178
• PubChem CID: 46736457

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0091221
• LogD (pH = 7.4): -1.6386005
• Log P: 0.39877215
• Molar Refractivity: 59.4853 cm^3
• Polarizability: 19.073101 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false