N'-(2,4-dimethylphenyl)-N-(2H3)methylmethanimidamide

• ChemBase ID: 157559
• Molecular Formular: C10H14N2
• Molecular Mass: 162.23156
• Monoisotopic Mass: 162.11569846
• SMILES: CN/C=N/c1ccc(cc1C)C
• Canonical SMILES: CN/C=N/c1ccc(cc1C)C
• InChI: InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
• InChIKey: JIIOLEGNERQDIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-(^2H₃)methylmethanimidamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-(^2H₃)methylmethanimidamide
• Synonyms: N-(2,4-Dimethylphenyl)-N′-methyl-d3-formamidine; Amitraz Metabolite BTS 27271 (N-methyl-d3)

Database IDs

• CAS Number: 1255517-75-9
• PubChem SID: 162251696
• PubChem CID: 71312542

CALCULATED PROPERTIES

• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56200147
• LogD (pH = 7.4): 0.60178787
• Log P: 2.3443904
• Molar Refractivity: 53.7001 cm^3
• Polarizability: 19.399204 Å^3

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C10D3H11N2

DETAILS

Sigma Aldrich - 32440

Legal Information
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