1-((4-(4-Nitrophenoxy)phenyl))methanamine , CAS No.91955-44-1

CAS: 91955-44-1 Cat. No.: N993158 Molecular Weight: 244.250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CN)OC2=CC=C(C=C2)[N+](=O)[O-]
• IUPAC Name: [4-(4-nitrophenoxy)phenyl]methanamine
• InChIKey: MTPXIIXVJTWHRL-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O3/c14-9-10-1-5-12(6-2-10)18-13-7-3-11(4-8-13)15(16)17/h1-8H,9,14H2
• Molecular Weight: 244.250

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Nitrobenzenes Phenylmethylamines Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzylamines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Nitrobenzene - Benzylamine - Phenoxy compound - Nitroaromatic compound - Phenol ether - Phenylmethylamine - Aralkylamine - C-nitro compound - Organic nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Amine - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Chemical and Physical Properties

• Molecular Weight: 244.250 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 244.085 Da
• Monoisotopic Mass: 244.085 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 264.000
• 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