N-(2,4-dichlorobenzyl)-N-(3-nitrophenyl)amine , CAS No.1119449-46-5

CAS: 1119449-46-5 Cat. No.: N1018725 PubChem CID: 25219122

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-3-nitroaniline
• InChIKey: ISZOLSBJININMM-UHFFFAOYSA-N
• INCHI: 1S/C13H10Cl2N2O2/c14-10-5-4-9(13(15)6-10)8-16-11-2-1-3-12(7-11)17(18)19/h1-7,16H,8H2
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])NCC2=C(C=C(C=C2)Cl)Cl
• Alternate CAS: 1119449-46-5
• PubChem CID: 25219122

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Nitrobenzenes Phenylalkylamines Nitroaromatic compounds Dichlorobenzenes Benzylamines Aniline and substituted anilines Secondary alkylarylamines Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organochlorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrobenzene - Benzylamine - Nitroaromatic compound - 1,3-dichlorobenzene - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Secondary amine - Organic oxoazanium - Organic zwitterion - Organohalogen compound - Organic oxide - Organochloride - Organic oxygen compound - Amine - Organic nitrogen compound - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 297.130 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.012 Da
• Monoisotopic Mass: 296.012 Da
• Topological Polar Surface Area: 57.900 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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