4-Amino-N,N-diethyl-3-methylbenzamide - ≥95% , CAS No.926229-45-0

CAS: 926229-45-0 Cat. No.: A1052629 Peso molecular: 206.289 PubChem CID: 16775846

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CCN(CC)C(=O)C1=CC(=C(C=C1)N)C
• IUPAC Name: 4-amino-N,N-diethyl-3-methylbenzamide
• InChIKey: FMEAXEPPGCHKAU-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c1-4-14(5-2)12(15)10-6-7-11(13)9(3)8-10/h6-8H,4-5,13H2,1-3H3
• Isómeros SMILES: CCN(CC)C(=O)C1=CC(=C(C=C1)N)C
• PubChem CID: 16775846
• Peso molecular: 206.289

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - m-Toluamides
• Direct Parent: N,N-dialkyl-m-toluamides
• Alternative Parents: Aminobenzamides Benzamides Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Tertiary carboxylic acid amides Amino acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N,n-dialkyl-m-toluamide - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Aminotoluene - Aniline or substituted anilines - Benzoyl - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 206.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 214.000
• 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