N-(2-Amino-4-methylphenyl)propanamide - ≥95% , CAS No.946736-97-6

CAS: 946736-97-6 Cat. No.: N1042064 Peso molecular: 178.23 PubChem CID: 17607899

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: CCC(=O)NC1=C(C=C(C=C1)C)N
• IUPAC Name: N-(2-amino-4-methylphenyl)propanamide
• InChIKey: DPYFFXWTKMHLIA-UHFFFAOYSA-N
• INCHI: 1S/C10H14N2O/c1-3-10(13)12-9-5-4-7(2)6-8(9)11/h4-6H,3,11H2,1-2H3,(H,12,13)
• Isómeros SMILES: CCC(=O)NC1=C(C=C(C=C1)C)N
• PubChem CID: 17607899
• Peso molecular: 178.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Aminoanilides
• Alternative Parents: Diaminotoluenes N-arylamides Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-aminoanilide - Diaminotoluene - Aminotoluene - Aniline or substituted anilines - N-arylamide - Toluene - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 2'-aminoanilides. These are organic compounds containing an anilide moieties that carries an amino group at the 2-position of the 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

Propiedades químicas y físicas

• Peso molecular: 178.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.111 Da
• Monoisotopic Mass: 178.111 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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