BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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1-3-diaminopropane

Graphical representations:

1-3-diaminopropane image

View large 3D structure

Molecular Formula: C3 H10 N2

Natural Isotopic Abundance Mass: 74.1249000000

Mono-Isotopic Molecular Masses:

  • C12N14: 74.0843983314
  • C13N14: 77.0944628448
  • C12N15: 76.0784681178
  • C13N15: 77.0944628448

InChI String: InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2

Isomeric and Canonical SMILES: C(CN)CN

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
propane-1,3-diamine

PubChem Substance (SID):   151124   4233
PubChem Compound (CID):   428
KEGG: Compound ID   C00986
CAS Registry IDs:   10517-44-9   109-76-2   54018-94-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 15725   NSC 8154   Beilstein Handbook Reference 4-04-00-01258   CCRIS 4054   EINECS 203-702-7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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