N-(2-Aminoethyl)-2-(benzyl(phenyl)amino)acetamide - ≥95% , CAS No.26953-37-7

CAS: 26953-37-7 Cat. No.: N1040393 Peso molecular: 283.37 PubChem CID: 25417119

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CN(CC(=O)NCCN)C2=CC=CC=C2
• IUPAC Name: N-(2-aminoethyl)-2-(N-benzylanilino)acetamide
• InChIKey: LIMOMEWLCFTFCR-UHFFFAOYSA-N
• INCHI: 1S/C17H21N3O/c18-11-12-19-17(21)14-20(16-9-5-2-6-10-16)13-15-7-3-1-4-8-15/h1-10H,11-14,18H2,(H,19,21)
• Isómeros SMILES: C1=CC=C(C=C1)CN(CC(=O)NCCN)C2=CC=CC=C2
• PubChem CID: 25417119
• Peso molecular: 283.37

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: Alpha amino acid amides Dialkylarylamines Benzylamines Aniline and substituted anilines Aralkylamines Secondary carboxylic acid amides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Alpha-amino acid amide - Alpha-amino acid or derivatives - Benzylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aralkylamine - Amino acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - 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: 283.370 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 283.168 Da
• Monoisotopic Mass: 283.168 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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