1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-propylamine , CAS No.654683-88-2

CAS: 654683-88-2 Cat. No.: D1058471 Molecular Weight: 193.25 PubChem CID: 3146113

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C1=CC2=C(C=C1)OCCO2)N
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
• InChIKey: XFJGCUXFYPRSMB-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-2-9(12)8-3-4-10-11(7-8)14-6-5-13-10/h3-4,7,9H,2,5-6,12H2,1H3
• Isomeric SMILES: CCC(C1=CC2=C(C=C1)OCCO2)N
• PubChem CID: 3146113
• Molecular Weight: 193.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Aralkylamines Alkyl aryl ethers Para dioxins Benzenoids Oxacyclic compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Aralkylamine - Para-dioxin - Benzenoid - Ether - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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: 193.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1