N，N-diethyl-4-methylbenzamide - ≥97% , CAS No.2728-05-4

CAS: 2728-05-4 Cat. No.: N694523 Molecular Weight: 191.27 EC Number: 111-010-0 PubChem CID: 75946

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 1.6

Names and Identifiers

• Canonical Smiles: CCN(CC)C(=O)C1=CC=C(C=C1)C
• IUPAC Name: N,N-diethyl-4-methylbenzamide
• InChIKey: PUZORFQMRDHKBT-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
• Isomeric SMILES: CCN(CC)C(=O)C1=CC=C(C=C1)C
• PubChem CID: 75946
• Molecular Weight: 191.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 p-Toluamides
            • Level7 N,N-dialkyl-p-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - p-Toluamides
• Direct Parent: N,N-dialkyl-p-toluamides
• Alternative Parents: Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-dialkyl-p-toluamide - Benzoic acid or derivatives - Benzamide - Benzoyl - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-p-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 191.270 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 191.131 Da
• Monoisotopic Mass: 191.131 Da
• Topological Polar Surface Area: 20.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 179.000
• 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