3-(4-Hydroxyphenyl)-N-benzylpropionamide , CAS No.74454-78-7

CAS: 74454-78-7 Cat. No.: H1035877 Peso molecular: 255.31 Número EC: 620-764-4 PubChem CID: 620434

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CNC(=O)CCC2=CC=C(C=C2)O
• IUPAC Name: N-benzyl-3-(4-hydroxyphenyl)propanamide
• InChIKey: OSPJHCUBEDDXIQ-UHFFFAOYSA-N
• INCHI: 1S/C16H17NO2/c18-15-9-6-13(7-10-15)8-11-16(19)17-12-14-4-2-1-3-5-14/h1-7,9-10,18H,8,11-12H2,(H,17,19)
• Isómeros SMILES: C1=CC=C(C=C1)CNC(=O)CCC2=CC=C(C=C2)O
• WGK Alemania: 3
• PubChem CID: 620434
• Peso molecular: 255.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass 1-hydroxy-2-unsubstituted benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: 1-hydroxy-2-unsubstituted benzenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-hydroxy-2-unsubstituted benzenoids
• Alternative Parents: Fatty amides Benzene and substituted derivatives Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
• 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: 255.310 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 255.126 Da
• Monoisotopic Mass: 255.126 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 266.000
• 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