N-[1,3-benzodioxol-5-yl(diethoxyphosphoryl)methyl]aniline , CAS No.269729-26-2

CAS: 269729-26-2 Cat. No.: N956365 Molecular Weight: 363.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOP(=O)(C(C1=CC2=C(C=C1)OCO2)NC3=CC=CC=C3)OCC
• IUPAC Name: N-[1,3-benzodioxol-5-yl(diethoxyphosphoryl)methyl]aniline
• InChIKey: LGYVUXMSMGUEOE-UHFFFAOYSA-N
• INCHI: 1S/C18H22NO5P/c1-3-23-25(20,24-4-2)18(19-15-8-6-5-7-9-15)14-10-11-16-17(12-14)22-13-21-16/h5-12,18-19H,3-4,13H2,1-2H3
• Molecular Weight: 363.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Phenylalkylamines Secondary alkylarylamines Dialkyl alkylphosphonates Phosphonic acid esters Benzene and substituted derivatives Oxacyclic compounds Acetals Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Phenylalkylamine - Dialkyl alkylphosphonate - Secondary aliphatic/aromatic amine - Phosphonic acid diester - Monocyclic benzene moiety - Phosphonic acid ester - Benzenoid - Organophosphonic acid derivative - Acetal - Secondary amine - Oxacycle - Organic oxide - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 363.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 363.124 Da
• Monoisotopic Mass: 363.124 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 447.000
• 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