4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butanamide , CAS No.496036-17-0

CAS: 496036-17-0 Cat. No.: D934595 Molecular Weight: 311.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OCCCC(=O)NC(C)C2=CC=CC=C2)C
• IUPAC Name: 4-(2,4-dimethylphenoxy)-N-(1-phenylethyl)butanamide
• InChIKey: ZXGUCEIYOHPCLG-UHFFFAOYSA-N
• INCHI: 1S/C20H25NO2/c1-15-11-12-19(16(2)14-15)23-13-7-10-20(22)21-17(3)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3,(H,21,22)
• Molecular Weight: 311.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: m-Xylenes Phenoxy compounds Alkyl aryl ethers N-acyl amines Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ether - Xylene - M-xylene - Phenoxy compound - Alkyl aryl ether - Fatty amide - Monocyclic benzene moiety - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 311.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 311.189 Da
• Monoisotopic Mass: 311.189 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 352.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1