1-(4-(2-Methoxyethoxy)phenyl)piperazine - ≥95% , CAS No.515160-72-2

CAS: 515160-72-2 Cat. No.: P730408 Molecular Weight: 236.31 EC Number: 610-679-0 PubChem CID: 22024914

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCCOC1=CC=C(C=C1)N2CCNCC2
• IUPAC Name: 1-[4-(2-methoxyethoxy)phenyl]piperazine
• InChIKey: NTVPCGYHMHFTNW-UHFFFAOYSA-N
• INCHI: 1S/C13H20N2O2/c1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3
• Isomeric SMILES: COCCOC1=CC=C(C=C1)N2CCNCC2
• PubChem CID: 22024914
• Molecular Weight: 236.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminophenyl ethers Phenoxy compounds Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Dialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenyl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Dialkyl ether - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 236.152 Da
• Monoisotopic Mass: 236.152 Da
• Topological Polar Surface Area: 33.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 200.000
• 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