3-bromo-N-(4-phenylbutyl)benzamide , CAS No.333396-16-0

CAS: 333396-16-0 Cat. No.: B1059118 Molecular Weight: 332.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CCCCNC(=O)C2=CC(=CC=C2)Br
• IUPAC Name: 3-bromo-N-(4-phenylbutyl)benzamide
• InChIKey: CMRFUBZKCBYNRV-UHFFFAOYSA-N
• INCHI: 1S/C17H18BrNO/c18-16-11-6-10-15(13-16)17(20)19-12-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,10-11,13H,4-5,9,12H2,(H,19,20)
• Molecular Weight: 332.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-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

Chemical and Physical Properties

• Molecular Weight: 332.200 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 331.057 Da
• Monoisotopic Mass: 331.057 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 289.000
• 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