(E)-N'-(4-aminophenyl)-N,N-bis(2H3)methylethenimidamide

• ChemBase ID: 160404
• Molecular Formular: C10H15N3
• Molecular Mass: 177.2462
• Monoisotopic Mass: 177.1265975
• SMILES: c1c(ccc(c1)/N=C(/N(C)C)\C)N
• Canonical SMILES: CN(/C(=N/c1ccc(cc1)N)/C)C
• InChI: InChI=1S/C10H15N3/c1-8(13(2)3)12-10-6-4-9(11)5-7-10/h4-7H,11H2,1-3H3/b12-8+
• InChIKey: JUUCSAKZQUXQQB-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(4-aminophenyl)-N,N-bis(^2H₃)methylethenimidamide
• IUPAC Traditional name: (E)-N'-(4-aminophenyl)-N,N-bis(^2H₃)methylethenimidamide
• Synonyms: N’-(4-Aminophenyl)-N,N-(dimethyl-d6)ethanimidamide; BAY-d 9216-d6; p-[1-(Dimethyl-d6)]aminoethylimino)aniline; N'-(4-Aminophenyl)-N,N-dimethylacetamidine-d6

Database IDs

• PubChem SID: 162254539
• PubChem CID: 71313333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9836314
• LogD (pH = 7.4): -0.9828524
• Log P: 0.79929644
• Molar Refractivity: 58.1033 cm^3
• Polarizability: 20.681671 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Tan Solid
• Melting Point: 96-98°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A622652

N'-(4-Aminophenyl)-N,N-dimethylacetamidine-d6 is a labelled metabolite of Tribendimidine in human plasma, a new broad-spectrum anthelmintic agent.

REFERENCES

• Chen, Z., et al.: Chin. J. Clin. Pharmacol. Ther., 7, 502 (2002)
• de Silva, N., et al.: Trends Parasitol., 19, 547 (2002)
• Wu, Z., et al.: Parast. Infec. Dis., 1, 59 (2002)