6-(chloromethyl)-N-(4-phenoxyphenyl)-1,3,5-triazine-2,4-diamine , CAS No.644959-89-7

CAS: 644959-89-7 Cat. No.: C1334401 PubChem CID: 933859

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=NC(=NC(=N3)N)CCl
• IUPAC Name: 6-(chloromethyl)-2-N-(4-phenoxyphenyl)-1,3,5-triazine-2,4-diamine
• InChIKey: YOCTXPPPWGWGJI-UHFFFAOYSA-N
• INCHI: 1S/C16H14ClN5O/c17-10-14-20-15(18)22-16(21-14)19-11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-9H,10H2,(H3,18,19,20,21,22)
• Isomeric SMILES: C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=NC(=NC(=N3)N)CCl
• PubChem CID: 933859

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Aniline and substituted anilines 1,3,5-triazine-2,4-diamines 1,3,5-triazines Heteroaromatic compounds Secondary amines Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenoxy compound - 2,4-diamine-s-triazine - Phenol ether - Aniline or substituted anilines - Amino-1,3,5-triazine - Aminotriazine - Triazine - 1,3,5-triazine - Heteroaromatic compound - Ether - Secondary amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organopnictogen compound - Organic oxygen compound - Primary amine - Alkyl halide - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 327.770 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 327.089 Da
• Monoisotopic Mass: 327.089 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 347.000
• 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