2-{[2-(4-Aminophenyl)ethyl]amino}ethan-1-ol , CAS No.1225351-20-1

CAS: 1225351-20-1 Cat. No.: A1331226 Peso molecular: 180.24 PubChem CID: 78024

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CCNCCO)N
• IUPAC Name: 2-[2-(4-aminophenyl)ethylamino]ethanol
• InChIKey: LHISABQPMWXWCC-UHFFFAOYSA-N
• INCHI: 1S/C10H16N2O/c11-10-3-1-9(2-4-10)5-6-12-7-8-13/h1-4,12-13H,5-8,11H2
• Isómeros SMILES: C1=CC(=CC=C1CCNCCO)N
• PubChem CID: 78024
• Peso molecular: 180.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenethylamines
• Alternative Parents: Aniline and substituted anilines Aralkylamines 1,2-aminoalcohols Dialkylamines Primary amines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - Aniline or substituted anilines - Aralkylamine - 1,2-aminoalcohol - Alkanolamine - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Primary amine - Primary alcohol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-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

Propiedades químicas y físicas

• Peso molecular: 180.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 180.126 Da
• Monoisotopic Mass: 180.126 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 122.000
• 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