(5-Bromo-2-methoxybenzyl)[2-(3-fluorophenyl)ethyl]amine - ≥95% , CAS No.355815-82-6

CAS: 355815-82-6 Cat. No.: B1327869 PubChem CID: 2063742

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)Br)CNCCC2=CC(=CC=C2)F
• IUPAC Name: N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
• InChIKey: IVXMBBNYQPHOJX-UHFFFAOYSA-N
• INCHI: 1S/C16H17BrFNO/c1-20-16-6-5-14(17)10-13(16)11-19-8-7-12-3-2-4-15(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3
• Isómeros SMILES: COC1=C(C=C(C=C1)Br)CNCCC2=CC(=CC=C2)F
• CAS alternativo: 355815-82-6
• PubChem CID: 2063742

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers Aralkylamines Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Dialkylamines Organofluorides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Phenoxy compound - Anisole - Methoxybenzene - Phenylmethylamine - Phenol ether - Benzylamine - Alkyl aryl ether - Aralkylamine - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Secondary amine - Secondary aliphatic amine - Ether - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
• 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: 338.210 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 337.048 Da
• Monoisotopic Mass: 337.048 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 279.000
• 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