N-(3,4-dimethoxybenzyl)aniline - ≥95% , CAS No.82363-30-2

CAS: 82363-30-2 Cat. No.: N1061574 PubChem CID: 408380

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)CNC2=CC=CC=C2)OC
• IUPAC Name: N-[(3,4-dimethoxyphenyl)methyl]aniline
• InChIKey: RVBRHEDEWVLKEC-UHFFFAOYSA-N
• INCHI: 1S/C15H17NO2/c1-17-14-9-8-12(10-15(14)18-2)11-16-13-6-4-3-5-7-13/h3-10,16H,11H2,1-2H3
• Isómeros SMILES: COC1=C(C=C(C=C1)CNC2=CC=CC=C2)OC
• PubChem CID: 408380

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Dimethoxybenzenes Phenylalkylamines Phenoxy compounds Benzylamines Anisoles Aniline and substituted anilines Secondary alkylarylamines Alkyl aryl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - O-dimethoxybenzene - Dimethoxybenzene - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Phenylalkylamine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - Ether - Secondary amine - Amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 243.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 243.126 Da
• Monoisotopic Mass: 243.126 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 229.000
• 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