(4-((4-Methoxypiperidin-1-yl)methyl)phenyl)methanamine , CAS No.1096884-26-2

CAS: 1096884-26-2 Cat. No.: M1232220 Molecular Weight: 234.34

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1CCN(CC1)CC2=CC=C(C=C2)CN
• IUPAC Name: [4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methanamine
• InChIKey: UEOBDBZCUXFHSY-UHFFFAOYSA-N
• INCHI: 1S/C14H22N2O/c1-17-14-6-8-16(9-7-14)11-13-4-2-12(10-15)3-5-13/h2-5,14H,6-11,15H2,1H3
• Molecular Weight: 234.34

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: Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Dialkyl ethers Azacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Ether - Dialkyl ether - Azacycle - Amine - Primary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Primary aliphatic amine - Organic nitrogen 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: 234.340 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 234.173 Da
• Monoisotopic Mass: 234.173 Da
• Topological Polar Surface Area: 38.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 206.000
• 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