BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

1,3-benzodioxol-4-ylmethanamine

1,3-benzodioxol-4-ylmethanamine bmse012599 - Data

1,3-benzodioxol-4-ylmethanamine synonyms

Wikipedia:

Graphical representations:

1,3-benzodioxol-4-ylmethanamine

View large 3D structure

Molecular Formula: C8H9NO2

Natural Isotopic Abundance Mass: 151.16255999999998

Mono-Isotopic Molecular Masses:

  • C12N14: 151.063328533
  • C13N14: 159.09016723700003
  • C12N15: 152.060363426
  • C13N15: 160.08720213000004

InChI string: InChI=1S/C8H9NO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5,9H2

IUPAC: b'1,3-benzodioxol-4-ylmethanamine'

EU-OPENSCREEN: EOS103415

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)