3-(phenylmethoxy)aniline

3-(phenylmethoxy)aniline bmse011148 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Graphical representations:

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Molecular Formula: C13H13NO

Natural Isotopic Abundance Mass: 199.24841999999987

Mono-Isotopic Molecular Masses:

  • C12N14: 199.099714041
  • C13N14: 212.14332693500006
  • C12N15: 200.096748934
  • C13N15: 213.14036182800007

InChI string: InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2

IUPAC: 3-(phenylmethoxy)aniline

wwPDB CCD: O1D

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)