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-chlorophenyl)-N-methylmethanamine

1-(3-chlorophenyl)-N-methylmethanamine bmse011579 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

NMR

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Molecular Formula: C8H10ClN

Natural Isotopic Abundance Mass: 155.6246999999999

Mono-Isotopic Molecular Masses:

  • C12N14: 155.050177005
  • C13N14: 163.07701570900002
  • C12N15: 156.047211898
  • C13N15: 164.07405060200003

InChI string: InChI=1S/C8H10ClN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3

IUPAC: 1-(3-chlorophenyl)-N-methylmethanamine

wwPDB CCD: JFJ

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)