6-(chloromethyl)-N-(2-ethoxyphenyl)-1,3,5-triazine-2,4-diamine , CAS No.1379811-41-2

CAS: 1379811-41-2 Cat. No.: C1285067 PubChem CID: 71668614

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1NC2=NC(=NC(=N2)N)CCl
• IUPAC Name: 6-(chloromethyl)-2-N-(2-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
• InChIKey: DTFHQEGHNHSVHW-UHFFFAOYSA-N
• INCHI: 1S/C12H14ClN5O/c1-2-19-9-6-4-3-5-8(9)15-12-17-10(7-13)16-11(14)18-12/h3-6H,2,7H2,1H3,(H3,14,15,16,17,18)
• Isomeric SMILES: CCOC1=CC=CC=C1NC2=NC(=NC(=N2)N)CCl
• Alternate CAS: 1379811-41-2
• PubChem CID: 71668614

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aniline and substituted anilines 1,3,5-triazine-2,4-diamines Alkyl aryl ethers 1,3,5-triazines Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - 2,4-diamine-s-triazine - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Heteroaromatic compound - Azacycle - Ether - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organooxygen compound - Alkyl halide - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 279.720 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 279.089 Da
• Monoisotopic Mass: 279.089 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 271.000
• 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