N-(4-Aminophenyl)hexanamide , CAS No.457939-70-7

CAS: 457939-70-7 Cat. No.: N1266882 分子式: C₁₂H₁₈N₂O 分子量: 206.29 PubChem CID: 17607858

Storage

Room temperature

Shipped In

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Specifications

保管条件

Room temperature

入荷

Normal

名前と識別子

• カノニカル・スマイル: CCCCCC(=O)NC1=CC=C(C=C1)N
• IUPAC Name: N-(4-aminophenyl)hexanamide
• InChIKey: VGKYWZIKOVHZFE-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O/c1-2-3-4-5-12(15)14-11-8-6-10(13)7-9-11/h6-9H,2-5,13H2,1H3,(H,14,15)
• 異性体SMILES: CCCCCC(=O)NC1=CC=C(C=C1)N
• PubChem CID: 17607858
• 分子量: 206.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Aniline and substituted anilines Fatty amides Secondary carboxylic acid amides Amino acids and derivatives Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - N-arylamide - Aniline or substituted anilines - Fatty amide - Fatty acyl - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 206.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.142 Da
• Monoisotopic Mass: 206.142 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 186.000
• 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