N-[2-(4-tert-butylphenoxy)ethyl]acetamide , CAS No.883804-52-2

CAS: 883804-52-2 Cat. No.: N1026077 PubChem CID: 4439423

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NCCOC1=CC=C(C=C1)C(C)(C)C
• IUPAC Name: N-[2-(4-tert-butylphenoxy)ethyl]acetamide
• InChIKey: KUBAPSPDWLBSBN-UHFFFAOYSA-N
• INCHI: 1S/C14H21NO2/c1-11(16)15-9-10-17-13-7-5-12(6-8-13)14(2,3)4/h5-8H,9-10H2,1-4H3,(H,15,16)
• Isomeric SMILES: CC(=O)NCCOC1=CC=C(C=C1)C(C)(C)C
• PubChem CID: 4439423

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Acetamides Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Ether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Chemical and Physical Properties

• Molecular Weight: 235.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 235.157 Da
• Monoisotopic Mass: 235.157 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 237.000
• 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