N-[(4-methoxyphenyl)methyl]-4-methylaniline - ≥95% , CAS No.112825-69-1

CAS: 112825-69-1 Cat. No.: N1020026 Molecular Weight: 227.300 EC Number: 653-146-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)NCC2=CC=C(C=C2)OC
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-4-methylaniline
• InChIKey: XNMYZFQKCCQEIP-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO/c1-12-3-7-14(8-4-12)16-11-13-5-9-15(17-2)10-6-13/h3-10,16H,11H2,1-2H3
• Molecular Weight: 227.300

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: Phenylalkylamines Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines Alkyl aryl ethers Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Methoxybenzene - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Toluene - Aralkylamine - Ether - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - 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: 227.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 227.131 Da
• Monoisotopic Mass: 227.131 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 203.000
• 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