N-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine - ≥95% , CAS No.864425-86-5

CAS: 864425-86-5 Cat. No.: N1032220 PubChem CID: 5190870

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=CC(=C(C=C1)CNCCC2=CC=CC=C2F)OC
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
• InChIKey: BDIVPIAMPKWPBO-UHFFFAOYSA-N
• INCHI: 1S/C17H20FNO2/c1-20-15-8-7-14(17(11-15)21-2)12-19-10-9-13-5-3-4-6-16(13)18/h3-8,11,19H,9-10,12H2,1-2H3
• Isómeros SMILES: COC1=CC(=C(C=C1)CNCCC2=CC=CC=C2F)OC
• CAS alternativo: 864425-86-5
• PubChem CID: 5190870

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenethylamines Phenylmethylamines Phenoxy compounds Benzylamines Anisoles Fluorobenzenes Aralkylamines Alkyl aryl ethers Aryl fluorides Dialkylamines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aralkylamine - Aryl halide - Aryl fluoride - Ether - Secondary aliphatic amine - Secondary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 289.340 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 289.148 Da
• Monoisotopic Mass: 289.148 Da
• Topological Polar Surface Area: 30.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 290.000
• 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