(1-Ethyl-1H-imidazol-2-ylmethyl)-furan-2-ylmethyl-amine , CAS No.886505-64-2

CAS: 886505-64-2 Cat. No.: E1301722 Peso molecular: 205.261 PubChem CID: 4777642

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCN1C=CN=C1CNCC2=CC=CO2
• IUPAC Name: N-[(1-ethylimidazol-2-yl)methyl]-1-(furan-2-yl)methanamine
• InChIKey: VYJICGDAGQVIIK-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O/c1-2-14-6-5-13-11(14)9-12-8-10-4-3-7-15-10/h3-7,12H,2,8-9H2,1H3
• Isómeros SMILES: CCN1C=CN=C1CNCC2=CC=CO2
• PubChem CID: 4777642
• Peso molecular: 205.261

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Furans Oxacyclic compounds Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - N-substituted imidazole - Azole - Furan - Imidazole - Heteroaromatic compound - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Oxacycle - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• 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: 205.260 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 205.122 Da
• Monoisotopic Mass: 205.122 Da
• Topological Polar Surface Area: 43.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 189.000
• 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