2-bromo-N-(3,5-dimethoxyphenyl)butanamide - ≥97% , CAS No.1119450-44-0

CAS: 1119450-44-0 Cat. No.: B1290945 PubChem CID: 25219777

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC(C(=O)NC1=CC(=CC(=C1)OC)OC)Br
• IUPAC Name: 2-bromo-N-(3,5-dimethoxyphenyl)butanamide
• InChIKey: DZRDLYBJLSXFMK-UHFFFAOYSA-N
• INCHI: 1S/C12H16BrNO3/c1-4-11(13)12(15)14-8-5-9(16-2)7-10(6-8)17-3/h5-7,11H,4H2,1-3H3,(H,14,15)
• Isomeric SMILES: CCC(C(=O)NC1=CC(=CC(=C1)OC)OC)Br
• Alternate CAS: 1119450-44-0
• PubChem CID: 25219777

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Anilides Phenoxy compounds N-arylamides Anisoles Alkyl aryl ethers Fatty amides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Fatty amide - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 302.160 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 301.031 Da
• Monoisotopic Mass: 301.031 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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