3-chloro-N-(3,5-dimethoxyphenyl)propanamide - ≥95% , CAS No.915923-51-2

CAS: 915923-51-2 Cat. No.: C1040479 Molecular Weight: 243.69 PubChem CID: 20118917

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)NC(=O)CCCl)OC
• IUPAC Name: 3-chloro-N-(3,5-dimethoxyphenyl)propanamide
• InChIKey: FWJIKACTNJJWAJ-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClNO3/c1-15-9-5-8(6-10(7-9)16-2)13-11(14)3-4-12/h5-7H,3-4H2,1-2H3,(H,13,14)
• Isomeric SMILES: COC1=CC(=CC(=C1)NC(=O)CCCl)OC
• PubChem CID: 20118917
• Molecular Weight: 243.69

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 Secondary carboxylic acid amides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - N-arylamide - Alkyl aryl ether - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Alkyl halide - Alkyl chloride - Hydrocarbon derivative - 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: 243.680 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 243.066 Da
• Monoisotopic Mass: 243.066 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 213.000
• 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