2-(3,4-dimethoxyphenyl)ethanimidamide

• ChemBase ID: 19065
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=N)(Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)CC(=N)N
• InChI: InChI=1S/C10H14N2O2/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H3,11,12)
• InChIKey: RVUXCWDICCCZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)ethanimidamide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)ethanimidamide
• Synonyms: 2-(3,4-dimethoxyphenyl)ethanimidamide; 2-(3,4-Dimethoxy-phenyl)-acetamidine

Database IDs

• CAS Number: 757878-04-9
• MDL Number: MFCD05662963
• PubChem SID: 160982372
• PubChem CID: 4158726

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8569032
• LogD (pH = 7.4): -1.8554535
• Log P: 0.5585371
• Molar Refractivity: 64.7083 cm^3
• Polarizability: 20.909552 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