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

CAS: 457939-70-7 Cat. No.: N1266882 분자식: C₁₂H₁₈N₂O 분자량: 206.29 PubChem CID: 17607858

Storage

Room temperature

Shipped In

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Specifications

보관 조건

Room temperature

배송

Normal

이름과 식별자

• 정식 스마일: 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)
• 이성체 SMILES: CCCCCC(=O)NC1=CC=C(C=C1)N
• PubChem CID: 17607858
• 분자량: 206.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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