Benproperine , CAS No.2156-27-6

CAS: 2156-27-6 Cat. No.: B1369739 Molecular Weight: 309.4

Specifications

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3
• IUPAC Name: 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine
• InChIKey: JTUQXGZRVLWBCR-UHFFFAOYSA-N
• INCHI: 1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3
• Molecular Weight: 309.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Piperidine - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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: 309.400 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 309.209 Da
• Monoisotopic Mass: 309.209 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 320.000
• 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