N-Benzyl-5-methoxy-2-nitroaniline - ≥96% , CAS No.498539-08-5

CAS: 498539-08-5 Cat. No.: N992725 Molecular Weight: 258.27 PubChem CID: 22569977

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)[N+](=O)[O-])NCC2=CC=CC=C2
• IUPAC Name: N-benzyl-5-methoxy-2-nitroaniline
• InChIKey: UKAAVHGZDIRSEM-UHFFFAOYSA-N
• INCHI: 1S/C14H14N2O3/c1-19-12-7-8-14(16(17)18)13(9-12)15-10-11-5-3-2-4-6-11/h2-9,15H,10H2,1H3
• Isomeric SMILES: COC1=CC(=C(C=C1)[N+](=O)[O-])NCC2=CC=CC=C2
• PubChem CID: 22569977
• Molecular Weight: 258.27

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: Nitrophenyl ethers Aminophenyl ethers Methoxyanilines Phenylalkylamines Phenoxy compounds 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 salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Nitrophenyl ether - Nitrobenzene - Methoxyaniline - Aminophenyl ether - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Phenoxy compound - Methoxybenzene - Anisole - Benzylamine - Nitroaromatic compound - Alkyl aryl ether - Aralkylamine - Secondary aliphatic/aromatic amine - Organic nitro compound - C-nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Amine - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic zwitterion - Organic nitrogen compound - 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: 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: 287.000
• 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