4-(4-Ethoxyphenyl)butan-1-amine - ≥97% , CAS No.72457-46-6

CAS: 72457-46-6 Cat. No.: E961663 Fórmula: C₁₂H₁₉NO Peso molecular: 193.280

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

• Sorrisos canónicos: CCOC1=CC=C(C=C1)CCCCN
• IUPAC Name: 4-(4-ethoxyphenyl)butan-1-amine
• InChIKey: GXRHFXYCAWVNKA-UHFFFAOYSA-N
• INCHI: 1S/C12H19NO/c1-2-14-12-8-6-11(7-9-12)5-3-4-10-13/h6-9H,2-5,10,13H2,1H3
• Peso molecular: 193.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylbutylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Aralkylamines Alkyl aryl ethers Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbutylamine - Phenoxy compound - Phenol ether - Aralkylamine - Alkyl aryl ether - Ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
• 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

Propriedades químicas e físicas

• Peso molecular: 193.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 193.147 Da
• Monoisotopic Mass: 193.147 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 130.000
• 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