TC-2559   

GtoPdb Ligand ID: 3987

Synonyms: TC2559
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 34.15
Molecular weight 206.14
XLogP 1.38
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCCC=Cc1cncc(c1)OCC
Isomeric SMILES CNCC/C=C/c1cncc(c1)OCC
InChI InChI=1S/C12H18N2O/c1-3-15-12-8-11(9-14-10-12)6-4-5-7-13-2/h4,6,8-10,13H,3,5,7H2,1-2H3/b6-4+
InChI Key HFZDMKMXPGRKCK-GQCTYLIASA-N
Classification
Compound class Synthetic organic
IUPAC Name
(E)-4-(5-ethoxypyridin-3-yl)-N-methylbut-3-en-1-amine
Synonyms
TC2559
Database Links
CAS Registry No. 189274-78-0 (source: Scifinder)
ChEMBL Ligand CHEMBL1876219
GtoPdb PubChem SID 178100813
PubChem CID 9823180
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