N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine , CAS No.91333-18-5

CAS: 91333-18-5 Cat. No.: N1056464 PubChem CID: 799232

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)NC2=NC=NC(=N2)N
• IUPAC Name: 2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
• InChIKey: ZWXHFGCPMUAGGL-UHFFFAOYSA-N
• INCHI: 1S/C11H13N5O/c1-2-17-9-5-3-8(4-6-9)15-11-14-7-13-10(12)16-11/h3-7H,2H2,1H3,(H3,12,13,14,15,16)
• Isomeric SMILES: CCOC1=CC=C(C=C1)NC2=NC=NC(=N2)N
• PubChem CID: 799232

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 Secondary amines Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - 2,4-diamine-s-triazine - Phenol ether - Aniline or substituted anilines - Alkyl aryl ether - Amino-1,3,5-triazine - Aminotriazine - Monocyclic benzene moiety - 1,3,5-triazine - Triazine - Heteroaromatic compound - Ether - Azacycle - Secondary amine - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Primary amine - Organic oxygen compound - Organopnictogen compound - 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: 231.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 231.112 Da
• Monoisotopic Mass: 231.112 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 220.000
• 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