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GtoPdb Ligand ID: 153

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 44.48
Molecular weight 321.02
XLogP 2.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(I)c(cc1CC(N)C)OC
Isomeric SMILES COc1cc(I)c(cc1C[C@@H](N)C)OC
InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1
InChI Key BGMZUEKZENQUJY-ZETCQYMHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL1434583
GtoPdb PubChem SID 135650203
PubChem CID 6603801
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Search UniChem for chemicals with the same backbone BGMZUEKZENQUJY