N-(4-methoxybenzyl)-2-nitroaniline , CAS No.6113-65-1

CAS: 6113-65-1 Cat. No.: N1065566 Número EC: 657-399-5 PubChem CID: 2920606

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-2-nitroaniline
• InChIKey: KLPVHDQLXCJUOA-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3/c1-19-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)18/h2-9,15H,10H2,1H3
• Isómeros SMILES: COC1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-]
• CAS alternativo: 6113-65-1
• PubChem CID: 2920606

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Phenoxy compounds Aniline and substituted anilines Anisoles Nitroaromatic compounds Methoxybenzenes Benzylamines Secondary alkylarylamines Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Anisole - Benzylamine - Phenol ether - Methoxybenzene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 258.269 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 258.1 Da
• Monoisotopic Mass: 258.1 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 285.000
• 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