Phenol, 2,6-bis(1,1-dimethylethyl)-4-(1-piperidinylmethyl)- , CAS No.2773-49-1

CAS: 2773-49-1 Cat. No.: P1051890 PubChem CID: 426865

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCCCC2
• IUPAC Name: 2,6-ditert-butyl-4-(piperidin-1-ylmethyl)phenol
• InChIKey: KUUXVJOSGMQDOT-UHFFFAOYSA-N
• INCHI: 1S/C20H33NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-13,22H,7-11,14H2,1-6H3
• Isomeric SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN2CCCCC2
• Alternate CAS: 2773-49-1
• PubChem CID: 426865

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: N-benzylpiperidines
• Alternative Parents: Phenylpropanes Phenylmethylamines Benzylamines Phenols Aralkylamines Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenylpropane - Benzylamine - Phenylmethylamine - Phenol - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 303.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 303.256 Da
• Monoisotopic Mass: 303.256 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 322.000
• 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