N-(4-methylbenzyl)-2-pyrazinamine , CAS No.280117-03-5

CAS: 280117-03-5 Cat. No.: N928930 Peso molecular: 199.26 PubChem CID: 3352268

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)CNC2=NC=CN=C2
• IUPAC Name: N-[(4-methylphenyl)methyl]pyrazin-2-amine
• InChIKey: GPCMLUGQJZJJDJ-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3/c1-10-2-4-11(5-3-10)8-15-12-9-13-6-7-14-12/h2-7,9H,8H2,1H3,(H,14,15)
• Isómeros SMILES: CC1=CC=C(C=C1)CNC2=NC=CN=C2
• PubChem CID: 3352268
• Peso molecular: 199.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzylamines
• Alternative Parents: Toluenes Aminopyrazines Imidolactams Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Toluene - Aminopyrazine - Imidolactam - Pyrazine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine 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

Propiedades químicas y físicas

• Peso molecular: 199.250 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.111 Da
• Monoisotopic Mass: 199.111 Da
• Topological Polar Surface Area: 37.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 176.000
• 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