2-amino-N,N,5-trimethylbenzamide - ≥95% , CAS No.178672-23-6

CAS: 178672-23-6 Cat. No.: A1303386 Molecular Weight: 178.23 EC Number: 985-268-5

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)N)C(=O)N(C)C
• IUPAC Name: 2-amino-N,N,5-trimethylbenzamide
• InChIKey: ZJSZIIIESSNAIO-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O/c1-7-4-5-9(11)8(6-7)10(13)12(2)3/h4-6H,11H2,1-3H3
• Molecular Weight: 178.23

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - m-Toluamides
• Direct Parent: N,N-dialkyl-m-toluamides
• Alternative Parents: Anthranilamides 2-aminobenzamides Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Vinylogous amides Tertiary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-dialkyl-m-toluamide - Anthranilamide - Aminobenzamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - Aminotoluene - Aniline or substituted anilines - Benzoyl - Vinylogous amide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-m-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: 178.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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