N-(3,5-dimethoxyphenyl)piperidin-4-amine , CAS No.893763-27-4

CAS: 893763-27-4 Cat. No.: N935446 Molecular Weight: 236.310 EC Number: 881-865-9

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)NC2CCNCC2)OC
• IUPAC Name: N-(3,5-dimethoxyphenyl)piperidin-4-amine
• InChIKey: FQBSTVGPTXJCFQ-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2O2/c1-16-12-7-11(8-13(9-12)17-2)15-10-3-5-14-6-4-10/h7-10,14-15H,3-6H2,1-2H3
• Molecular Weight: 236.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds Anisoles Secondary alkylarylamines Aminopiperidines Alkyl aryl ethers Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Phenylalkylamine - Aniline or substituted anilines - Alkyl aryl ether - 4-aminopiperidine - Secondary aliphatic/aromatic amine - Piperidine - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 236.310 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 236.152 Da
• Monoisotopic Mass: 236.152 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 207.000
• 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