N-[2-(2-chlorophenoxy)ethyl]-2-methylbenzamide , CAS No.694442-85-8

CAS: 694442-85-8 Cat. No.: N1025623 PubChem CID: 2195027

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1C(=O)NCCOC2=CC=CC=C2Cl
• IUPAC Name: N-[2-(2-chlorophenoxy)ethyl]-2-methylbenzamide
• InChIKey: IGVJVPAOPZBZBU-UHFFFAOYSA-N
• INCHI: 1S/C16H16ClNO2/c1-12-6-2-3-7-13(12)16(19)18-10-11-20-15-9-5-4-8-14(15)17/h2-9H,10-11H2,1H3,(H,18,19)
• Isomeric SMILES: CC1=CC=CC=C1C(=O)NCCOC2=CC=CC=C2Cl
• Alternate CAS: 694442-85-8
• PubChem CID: 2195027

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: o-Toluamides Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - O-toluamide - Toluamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 289.750 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 289.087 Da
• Monoisotopic Mass: 289.087 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 311.000
• 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