Acetic acid, 2-(p-(benzylamino)phenyl)- , CAS No.39718-80-4

CAS: 39718-80-4 Cat. No.: A1291587 Peso molecular: 241.28

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CNC2=CC=C(C=C2)CC(=O)O
• IUPAC Name: 2-[4-(benzylamino)phenyl]acetic acid
• InChIKey: SXBXECJEQCYKSP-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO2/c17-15(18)10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,16H,10-11H2,(H,17,18)
• Peso molecular: 241.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Phenylalkylamines Benzylamines Aniline and substituted anilines Secondary alkylarylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 241.280 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 241.11 Da
• Monoisotopic Mass: 241.11 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 253.000
• 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