[1-(2-Phenylethyl)piperidin-3-yl]methylamine , CAS No.725212-69-1

CAS: 725212-69-1 Cat. No.: P1057962 Peso molecular: 218.34 PubChem CID: 6484148

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CC(CN(C1)CCC2=CC=CC=C2)CN
• IUPAC Name: [1-(2-phenylethyl)piperidin-3-yl]methanamine
• InChIKey: UWOLTVQMHDWUBB-UHFFFAOYSA-N
• INCHI: 1S/C14H22N2/c15-11-14-7-4-9-16(12-14)10-8-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,15H2
• Isómeros SMILES: C1CC(CN(C1)CCC2=CC=CC=C2)CN
• PubChem CID: 6484148
• Peso molecular: 218.34

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: Aralkylamines Piperidines Trialkylamines Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenethylamine - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic heteromonocyclic 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: 218.340 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 218.178 Da
• Monoisotopic Mass: 218.178 Da
• Topological Polar Surface Area: 29.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 187.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1