(3-((4-Chlorophenoxy)methyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride , CAS No.1245569-48-5

CAS: 1245569-48-5 Cat. No.: C1254396 PubChem CID: 51051934

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OCC2=NOC(=N2)CN)Cl.Cl
• IUPAC Name: [3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
• InChIKey: CZMOMGIIFJXSEG-UHFFFAOYSA-N
• INCHI: 1S/C10H10ClN3O2.ClH/c11-7-1-3-8(4-2-7)15-6-9-13-10(5-12)16-14-9;/h1-4H,5-6,12H2;1H
• Isomeric SMILES: C1=CC(=CC=C1OCC2=NOC(=N2)CN)Cl.Cl
• PubChem CID: 51051934

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Aralkylamines Alkyl aryl ethers Aryl chlorides Heteroaromatic compounds 1,2,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organochlorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aralkylamine - Aryl chloride - Monocyclic benzene moiety - Aryl halide - 1,2,4-oxadiazole - Heteroaromatic compound - Oxadiazole - Azole - Ether - Azacycle - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary aliphatic amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 276.120 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 275.023 Da
• Monoisotopic Mass: 275.023 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 212.000
• 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: 2

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