N-(5-amino-2-methylphenyl)adamantane-1-carboxamide , CAS No.698985-04-5

CAS: 698985-04-5 Cat. No.: N1026078 Peso molecular: 284.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)N)NC(=O)C23CC4CC(C2)CC(C4)C3
• IUPAC Name: N-(5-amino-2-methylphenyl)adamantane-1-carboxamide
• InChIKey: OMRYCFAZVJLDTJ-UHFFFAOYSA-N
• INCHI: 1S/C18H24N2O/c1-11-2-3-15(19)7-16(11)20-17(21)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10,19H2,1H3,(H,20,21)
• Peso molecular: 284.400

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: Anilides
• 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 homopolycyclic compounds
• Substituents: Diaminotoluene - Anilide - N-arylamide - Aniline or substituted anilines - Aminotoluene - Toluene - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 284.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 284.189 Da
• Monoisotopic Mass: 284.189 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• 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