1-(5-Chloro-2-methoxybenzyl)piperazine , CAS No.523980-14-5

CAS: 523980-14-5 Cat. No.: C1043877 PubChem CID: 3384772

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)CN2CCNCC2
• IUPAC Name: 1-[(5-chloro-2-methoxyphenyl)methyl]piperazine
• InChIKey: DWELHCAXFIUDQR-UHFFFAOYSA-N
• INCHI: 1S/C12H17ClN2O/c1-16-12-3-2-11(13)8-10(12)9-15-6-4-14-5-7-15/h2-3,8,14H,4-7,9H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)Cl)CN2CCNCC2
• PubChem CID: 3384772

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzylamines Anisoles N-alkylpiperazines Chlorobenzenes Aralkylamines Alkyl aryl ethers Aryl chlorides Trialkylamines Dialkylamines Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anisole - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl chloride - Piperazine - Aryl halide - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Secondary amine - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Ether - Amine - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 240.730 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.103 Da
• Monoisotopic Mass: 240.103 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• 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