BMRB

Biological Magnetic Resonance Data Bank


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

N,N-dimethyl-4-[(propan-2-ylamino)methyl]aniline

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Molecular Formula: C12H20N2

Natural Isotopic Abundance Mass: 192.3005999999998

Mono-Isotopic Molecular Masses:

  • C12N14: 192.16264865
  • C13N14: 204.20290670600005
  • C12N15: 194.156718436
  • C13N15: 206.19697649200006

InChI string: InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3

IUPAC: N,N-dimethyl-4-[(propan-2-ylamino)methyl]aniline

wwPDB CCD: GWV

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)