3-(4-Ethyl-benzyl)-piperidine - ≥95% , CAS No.955287-70-4

CAS: 955287-70-4 Cat. No.: E1021841 Formula: C₁₄H₂₁N Peso molecolare: 203.32 PubChem CID: 17039521

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CCC1=CC=C(C=C1)CC2CCCNC2

IUPAC Name

3-[(4-ethylphenyl)methyl]piperidine

InChIKey

YAEHFYBHWGPWTH-UHFFFAOYSA-N

INCHI

1S/C14H21N/c1-2-12-5-7-13(8-6-12)10-14-4-3-9-15-11-14/h5-8,14-15H,2-4,9-11H2,1H3

Isomeri SMILES

CCC1=CC=C(C=C1)CC2CCCNC2

PubChem CID

17039521

Peso molecolare

203.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-benzylpiperidines
• Alternative Parents: Aralkylamines Benzene and substituted derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-benzylpiperidine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 3-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 3-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

Proprietà chimiche e fisiche

• Peso molecolare: 203.320 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 203.167 Da
• Monoisotopic Mass: 203.167 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 170.000
• 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