6-(chloromethyl)-N-methyl-N-phenyl-1,3,5-triazine-2,4-diamine , CAS No.696621-14-4

CAS: 696621-14-4 Cat. No.: C1279033 PubChem CID: 1518286

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)CCl
• IUPAC Name: 6-(chloromethyl)-2-N-methyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
• InChIKey: RWVCNFFTPYJGEO-UHFFFAOYSA-N
• INCHI: 1S/C11H12ClN5/c1-17(8-5-3-2-4-6-8)11-15-9(7-12)14-10(13)16-11/h2-6H,7H2,1H3,(H2,13,14,15,16)
• Isomeric SMILES: CN(C1=CC=CC=C1)C2=NC(=NC(=N2)N)CCl
• PubChem CID: 1518286

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Alkyldiarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Alkyldiarylamines
• Alternative Parents: Aniline and substituted anilines 1,3,5-triazine-2,4-diamines N-aliphatic s-triazines 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyldiarylamine - 2,4-diamine-s-triazine - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - N-aliphatic s-triazine - Monocyclic benzene moiety - Triazine - Benzenoid - 1,3,5-triazine - Heteroaromatic compound - Organoheterocyclic compound - Azacycle - Alkyl halide - Primary amine - Organochloride - Organohalogen compound - Alkyl chloride - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
• External Descriptors: Not available

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: 249.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 249.078 Da
• Monoisotopic Mass: 249.078 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 234.000
• 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