N-[(1-Isopropyl-1H-pyrazol-4-YL)methyl]ethanamine , CAS No.1007520-65-1

CAS: 1007520-65-1 Cat. No.: N1025475 Peso molecular: 167.25 PubChem CID: 23005753

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCNCC1=CN(N=C1)C(C)C
• IUPAC Name: N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
• InChIKey: QTNNIOCDNJUFSM-UHFFFAOYSA-N
• INCHI: 1S/C9H17N3/c1-4-10-5-9-6-11-12(7-9)8(2)3/h6-8,10H,4-5H2,1-3H3
• Isómeros SMILES: CCNCC1=CN(N=C1)C(C)C
• PubChem CID: 23005753
• Peso molecular: 167.25

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: Pyrazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - 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: 167.250 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 167.142 Da
• Monoisotopic Mass: 167.142 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 125.000
• 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