N-[2-(1,2,3,4-tetrahydroquinolin-8-yloxy)ethyl]acetamide , CAS No.931586-48-0

CAS: 931586-48-0 Cat. No.: N989851 PubChem CID: 17234042

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)NCCOC1=CC=CC2=C1NCCC2
• IUPAC Name: N-[2-(1,2,3,4-tetrahydroquinolin-8-yloxy)ethyl]acetamide
• InChIKey: CDHNNTHVPAUHDO-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2/c1-10(16)14-8-9-17-12-6-2-4-11-5-3-7-15-13(11)12/h2,4,6,15H,3,5,7-9H2,1H3,(H,14,16)
• Isómeros SMILES: CC(=O)NCCOC1=CC=CC2=C1NCCC2
• PubChem CID: 17234042

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Phenol ethers Secondary alkylarylamines Aralkylamines Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Acetamide - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Ether - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 234.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 234.137 Da
• Monoisotopic Mass: 234.137 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 258.000
• 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