2-(4-Bromophenyl)propan-1-amine , CAS No.256381-13-2

CAS: 256381-13-2 Cat. No.: B1044128 Fórmula: C₉H₁₂BrN Peso molecular: 214.100

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

CC(CN)C1=CC=C(C=C1)Br

IUPAC Name

2-(4-bromophenyl)propan-1-amine

InChIKey

HVTXSPFHZMRKMS-UHFFFAOYSA-N

INCHI

1S/C9H12BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3

Peso molecular

214.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylpropylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl bromides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Aralkylamine - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-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

Propriedades químicas e físicas

• Peso molecular: 214.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 213.015 Da
• Monoisotopic Mass: 213.015 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 108.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1