N-[4-(Azepan-1-yl)phenyl]-2-chloroacetamide - ≥97% , CAS No.436087-23-9

CAS: 436087-23-9 Cat. No.: N1070683 Peso molecular: 266.77 Número EC: 833-140-3 PubChem CID: 795858

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)CCl
• IUPAC Name: N-[4-(azepan-1-yl)phenyl]-2-chloroacetamide
• InChIKey: MGNASFRGYKAMPD-UHFFFAOYSA-N
• INCHI: 1S/C14H19ClN2O/c15-11-14(18)16-12-5-7-13(8-6-12)17-9-3-1-2-4-10-17/h5-8H,1-4,9-11H2,(H,16,18)
• Isómeros SMILES: C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)CCl
• PubChem CID: 795858
• Peso molecular: 266.77

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: N-arylamides Dialkylarylamines Aniline and substituted anilines Azepanes Chloroacetamides Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Azepane - Chloroacetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organopnictogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Carbonyl group - Organic nitrogen compound - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 266.760 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 266.119 Da
• Monoisotopic Mass: 266.119 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 257.000
• 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