BMRB

Biological Magnetic Resonance Data Bank


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

2-ethylpiperidine

Graphical representations:

2-ethylpiperidine image

View large 3D structure

Molecular Formula: C7 H15 N

Natural Isotopic Abundance Mass: 113.2007

Mono-Isotopic Molecular Masses:

  • C12N14: 113.1204494867
  • C13N14: 120.1439333513
  • C12N15: 114.1174843799
  • C13N15: 121.1409682445

InChI String: InChI=1S/C7H15N/c1-2-7-5-3-4-6-8-7/h7-8H,2-6H2,1H3/t7-/m1/s1

canonical and isomeric SMILES: CCC1CCCCN1

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-ethylpiperidine

PubChem Substance (SID):   111677846   10365251   127014
PubChem Compound (CID):   94205
KEGG: Compound ID   n/a
CAS Registry IDs:   1484-80-6
PDB Chemical Component   2EP
Miscellaneous Databases and IDs:   ChEBI CHEBI:127752   DTP/NCI 211477   NIST 3625152701   MMCD cq_11162   CAS 1484-80-6

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