4-(2,6-Dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol , CAS No.4853

CAS: 4853 Cat. No.: D983444 Molecular Weight: 338.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CCCC(N1CCCC(C2=CC=CC=C2)(C3=CC=CC=N3)O)C
• IUPAC Name: 4-(2,6-dimethylpiperidin-1-yl)-1-phenyl-1-pyridin-2-ylbutan-1-ol
• InChIKey: APUDBKTWDCXQJA-UHFFFAOYSA-N
• INCHI: 1S/C22H30N2O/c1-18-10-8-11-19(2)24(18)17-9-15-22(25,20-12-4-3-5-13-20)21-14-6-7-16-23-21/h3-7,12-14,16,18-19,25H,8-11,15,17H2,1-2H3
• Molecular Weight: 338.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylbutylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbutylamines
• Alternative Parents: Aralkylamines Pyridines and derivatives Piperidines Tertiary alcohols Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbutylamine - Aralkylamine - Piperidine - Pyridine - Tertiary alcohol - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Aromatic alcohol - Alcohol - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbutylamines. These are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-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

Chemical and Physical Properties

• Molecular Weight: 338.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 338.236 Da
• Monoisotopic Mass: 338.236 Da
• Topological Polar Surface Area: 36.400 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 385.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1