exo-8-methyl-8-azabicyclo[3.2.1]octan-3-amine - ≥97% , CAS No.81487-04-9

CAS: 81487-04-9 Cat. No.: E177514 Molecular Weight: 140.23

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CN1C2CCC1CC(C2)N
• IUPAC Name: (1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
• InChIKey: HJGMRAKQWLKWMH-IEESLHIDSA-N
• INCHI: 1S/C8H16N2/c1-10-7-2-3-8(10)5-6(9)4-7/h6-8H,2-5,9H2,1H3/t6?,7-,8+
• Isomeric SMILES: CN1[C@@H]2CC[C@H]1CC(C2)N
• Molecular Weight: 140.23
• Reaxy-Rn: 80184
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=80184&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Class Tropane alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Class: Tropane alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tropane alkaloids
• Alternative Parents: Aminopiperidines N-alkylpyrrolidines Trialkylamines Azacyclic compounds Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Tropane alkaloid - 4-aminopiperidine - Piperidine - N-alkylpyrrolidine - Pyrrolidine - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Primary amine - Organopnictogen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 140.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 140.131 Da
• Monoisotopic Mass: 140.131 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 121.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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