4-{[4-(Propan-2-yl)phenyl]methyl}piperidine - ≥95% , CAS No.757173-05-0

CAS: 757173-05-0 Cat. No.: P985342 Molecular Weight: 217.350 EC Number: 845-739-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)CC2CCNCC2
• IUPAC Name: 4-[(4-propan-2-ylphenyl)methyl]piperidine
• InChIKey: DYNAEHFTVFNQEX-UHFFFAOYSA-N
• INCHI: 1S/C15H23N/c1-12(2)15-5-3-13(4-6-15)11-14-7-9-16-10-8-14/h3-6,12,14,16H,7-11H2,1-2H3
• Molecular Weight: 217.350

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-benzylpiperidines
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Aralkylamines Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-benzylpiperidine - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Secondary aliphatic amine - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 4-position of a piperidine.
• 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

Chemical and Physical Properties

• Molecular Weight: 217.350 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 217.183 Da
• Monoisotopic Mass: 217.183 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 186.000
• 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