(E)-N,N'-bis(2,4-dimethylphenyl)methanimidamide

• ChemBase ID: 162442
• Molecular Formular: C17H20N2
• Molecular Mass: 252.3541
• Monoisotopic Mass: 252.16264865
• SMILES: c1c(ccc(c1C)/N=C/Nc1ccc(cc1C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)N/C=N/c1ccc(cc1C)C
• InChI: InChI=1S/C17H20N2/c1-12-5-7-16(14(3)9-12)18-11-19-17-8-6-13(2)10-15(17)4/h5-11H,1-4H3,(H,18,19)
• InChIKey: BWNKORZLHTWKHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N,N'-bis(2,4-dimethylphenyl)methanimidamide
• IUPAC Traditional name: (E)-N,N'-bis(2,4-dimethylphenyl)methanimidamide
• Synonyms: N,N’-Bis(2,4-dimethylphenyl)methanimidamide; N,N'-Di-2,4-xylylformamidine; N,N’-Bis(2,4-dimethylphenyl)formamidine; N,N'-Bis(2,4-xylyl)formamidine

Database IDs

• CAS Number: 16596-04-6
• PubChem SID: 162256577
• PubChem CID: 578703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5404072
• LogD (pH = 7.4): 4.4333396
• Log P: 5.2777014
• Molar Refractivity: 85.3409 cm^3
• Polarizability: 30.720163 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 130-132°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B591280

N,N'-Bis(2,4-xylyl)formamidine is a degradation product of Amitraz (A633320). Amitaz impurity.

REFERENCES

• Fernandez-Alba, A., et al.: Anal. Bioanal. Chem., 389, 1661 (2007)
• Pico, Y., et al.: Anal. Chem., 79, 9350 (2007)
• Villaverde, J., et al.: Sci. Total Environ., 390, 507 (2007)