2-(Adamantan-2-yl)ethanamine - ≥95% , CAS No.59807-53-3

CAS: 59807-53-3 Cat. No.: E694097 Formule: C₁₂H₂₁N Poids moléculaire: 179.3 PubChem CID: 64411

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Propriétés du produit

• ALogP: 3

Noms et identifiants

• Sourires canoniques: C1C2CC3CC1CC(C2)C3CCN
• IUPAC Name: 2-(2-adamantyl)ethanamine
• InChIKey: QQIDWRBNXQXUMI-UHFFFAOYSA-N
• INCHI: 1S/C12H21N/c13-2-1-12-10-4-8-3-9(6-10)7-11(12)5-8/h8-12H,1-7,13H2
• Isomères SMILES: C1C2CC3CC1CC(C2)C3CCN
• PubChem CID: 64411
• Poids moléculaire: 179.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines
        • Level5 Primary amines
          • Level6 Monoalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Primary amines
• Direct Parent: Monoalkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine 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

Propriétés chimiques et physiques

• Poids moléculaire: 179.300 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 179.167 Da
• Monoisotopic Mass: 179.167 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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