Desmethyldoxepin hydrochloride, (Z)- , CAS No.124694-02-6

CAS: 124694-02-6 Cat. No.: D1257165 Molecular Weight: 301.81 PubChem CID: 6433350

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CNCCC=C1C2=CC=CC=C2COC3=CC=CC=C31.Cl
• IUPAC Name: (3Z)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
• InChIKey: GNPPEZGJRSOKRE-HYMQDMCPSA-N
• INCHI: 1S/C18H19NO.ClH/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18;/h2-5,7-11,19H,6,12-13H2,1H3;1H/b16-10-
• Isomeric SMILES: CNCC/C=C\1/C2=CC=CC=C2COC3=CC=CC=C31.Cl
• PubChem CID: 6433350
• Molecular Weight: 301.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxepines
      • Subclass Dibenzoxepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxepines
• Subclass: Dibenzoxepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzoxepines
• Alternative Parents: Alkyl aryl ethers Benzenoids Oxacyclic compounds Dialkylamines Organopnictogen compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzoxepine - Alkyl aryl ether - Benzenoid - Secondary aliphatic amine - Ether - Secondary amine - Oxacycle - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Hydrochloride - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzoxepines. These are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine 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: 301.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 301.123 Da
• Monoisotopic Mass: 301.123 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 338.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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