2-bromo-N-(2-phenylethyl)butanamide , CAS No.1119453-00-7

CAS: 1119453-00-7 Cat. No.: B1003877 PubChem CID: 25219725

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C(=O)NCCC1=CC=CC=C1)Br
• IUPAC Name: 2-bromo-N-(2-phenylethyl)butanamide
• InChIKey: QTNRUXYLOPXKOU-UHFFFAOYSA-N
• INCHI: 1S/C12H16BrNO/c1-2-11(13)12(15)14-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)
• Isomeric SMILES: CCC(C(=O)NCCC1=CC=CC=C1)Br
• PubChem CID: 25219725

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 270.170 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 269.042 Da
• Monoisotopic Mass: 269.042 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 190.000
• 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