N-(benzotriazol-1-ylmethyl)-3-methylaniline , CAS No.62001-36-9

CAS: 62001-36-9 Cat. No.: N950801 Molecular Weight: 238.290 EC Number: 125-938-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)NCN2C3=CC=CC=C3N=N2
• IUPAC Name: N-(benzotriazol-1-ylmethyl)-3-methylaniline
• InChIKey: ADECMSOXBODSSY-UHFFFAOYSA-N
• INCHI: 1S/C14H14N4/c1-11-5-4-6-12(9-11)15-10-18-14-8-3-2-7-13(14)16-17-18/h2-9,15H,10H2,1H3
• Molecular Weight: 238.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Phenylalkylamines Toluenes Secondary alkylarylamines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Phenylalkylamine - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Secondary amine - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms).
• 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: 238.290 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 238.122 Da
• Monoisotopic Mass: 238.122 Da
• Topological Polar Surface Area: 42.700 Ų
• Heavy Atom Count: 18
• 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