N'-(2，4-Dimethylphenyl)-N-methylimidoformamide - BP, analytical standard , CAS No.33089-74-6

CAS: 33089-74-6 Cat. No.: N693961 EC Number: 861-087-6 PubChem CID: 36326

GRADE & PURITY Analytical standard, BP

Storage

Room temperature

Specifications

Specifications & Purity

BP, analytical standard

Storage

Room temperature

Grade

Analytical standard, BP

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)NC=NC)C
• IUPAC Name: N-(2,4-dimethylphenyl)-N'-methylmethanimidamide
• InChIKey: JIIOLEGNERQDIP-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)
• Isomeric SMILES: CC1=CC(=C(C=C1)NC=NC)C
• Alternate CAS: 33089-74-6,51550-40-4 (mono-hydrochloride)
• PubChem CID: 36326
• NSC Number: 363957
• MeSH Entry Terms: BTS 27271;BTS-27271;N'-(2,4-dimethylphenyl)-N-methylformamidine;N'-(2,4-xylyl)-N-methylformamidine;N-methyl-N'-2,4-xylylformamidine;U 40481;U 40481A;U 40481monohydrochloride;U-40481

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: m-Xylenes
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Formamidines Carboxamidines Organopnictogen compounds Imines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Formamidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions.
• External Descriptors: benzenes - formamidines

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 162.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.116 Da
• Monoisotopic Mass: 162.116 Da
• Topological Polar Surface Area: 24.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qianqian Lu, Liqiang Liu, Jinyan Li, Shanshan Song, Hua Kuang, Chuanlai Xu, Lingling Guo.  (2024)  Rapid and sensitive quantitation of amitraz in orange, tomato, and eggplant samples using immunochromatographic assay.  FOOD CHEMISTRY,      [PMID:38452506] [10.1016/j.foodchem.2024.138899]