2-bromo-N-(1-methyl-3-phenylpropyl)butanamide , CAS No.1119452-41-3

CAS: 1119452-41-3 Cat. No.: B1290944 PubChem CID: 25219767

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCC(C(=O)NC(C)CCC1=CC=CC=C1)Br
• IUPAC Name: 2-bromo-N-(4-phenylbutan-2-yl)butanamide
• InChIKey: UYQUUPBNGHHXGK-UHFFFAOYSA-N
• INCHI: 1S/C14H20BrNO/c1-3-13(15)14(17)16-11(2)9-10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)
• Isómeros SMILES: CCC(C(=O)NC(C)CCC1=CC=CC=C1)Br
• CAS alternativo: 1119452-41-3
• PubChem CID: 25219767

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty amides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl amines
• Alternative Parents: Benzene and substituted derivatives Secondary carboxylic acid amides Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - N-acyl-amine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl bromide - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
• 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: 298.220 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 297.073 Da
• Monoisotopic Mass: 297.073 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 226.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1