1-[(2-Bromo-5-methoxyphenyl)methyl]piperidine - ≥97% , CAS No.1394291-60-1

CAS: 1394291-60-1 Cat. No.: B1008293 Molecular Weight: 284.190

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1)Br)CN2CCCCC2
• IUPAC Name: 1-[(2-bromo-5-methoxyphenyl)methyl]piperidine
• InChIKey: FLMZDMMODQAARJ-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrNO/c1-16-12-5-6-13(14)11(9-12)10-15-7-3-2-4-8-15/h5-6,9H,2-4,7-8,10H2,1H3
• Molecular Weight: 284.190

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 Phenoxy compounds Methoxybenzenes Benzylamines Anisoles Bromobenzenes Aralkylamines Alkyl aryl ethers Aryl bromides Trialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Methoxybenzene - Phenylmethylamine - Alkyl aryl ether - Bromobenzene - Halobenzene - Aralkylamine - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Organooxygen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organonitrogen 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: 284.190 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 283.057 Da
• Monoisotopic Mass: 283.057 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 16
• 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