[125I]BE-2254   

GtoPdb Ligand ID: 500

Synonyms: 2-[[2-(4-hydroxy-3-iodanylphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one | 2-{p-(4-hydroxy-3-[125I]iodophenyl)ethylaminomethyl}-tetralone | HEAT
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 49.33
Molecular weight 421.05
XLogP 4.59
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1C(CNCCc2ccc(c(c2)I)O)CCc2c1cccc2
Isomeric SMILES O=C1C(CNCCc2ccc(c(c2)[125I])O)CCc2c1cccc2
InChI InChI=1S/C19H20INO2/c20-17-11-13(5-8-18(17)22)9-10-21-12-15-7-6-14-3-1-2-4-16(14)19(15)23/h1-5,8,11,15,21-22H,6-7,9-10,12H2/i20-2
InChI Key DUOOAUBZMQZYLO-STTHPYEQSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[[2-(4-hydroxy-3-iodophenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
Synonyms
2-[[2-(4-hydroxy-3-iodanylphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one | 2-{p-(4-hydroxy-3-[125I]iodophenyl)ethylaminomethyl}-tetralone | HEAT
Database Links
GtoPdb PubChem SID 135651103
PubChem CID 449744
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