N-(4-chlorobenzyl)-4-methoxyaniline , CAS No.20357-42-0

CAS: 20357-42-0 Cat. No.: N1056999 PubChem CID: 961574

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NCC2=CC=C(C=C2)Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-methoxyaniline
• InChIKey: GQRCXKTWRYIKBP-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO/c1-17-14-8-6-13(7-9-14)16-10-11-2-4-12(15)5-3-11/h2-9,16H,10H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)NCC2=CC=C(C=C2)Cl
• Alternate CAS: 20357-42-0
• PubChem CID: 961574

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: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Methoxyaniline - Aminophenyl ether - Anisole - Benzylamine - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Phenoxy compound - Chlorobenzene - Aralkylamine - Halobenzene - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Aryl halide - Aryl chloride - Secondary amine - Ether - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen 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: 247.720 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 247.076 Da
• Monoisotopic Mass: 247.076 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 208.000
• 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