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GtoPdb Ligand ID: 545

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 61.72
Molecular weight 267.18
XLogP 1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCCc1ccc(cc1)OCC(CNC(C)C)O
Isomeric SMILES OCCCc1ccc(cc1)OCC(CNC(C)C)O
InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(18)11-19-15-7-5-13(6-8-15)4-3-9-17/h5-8,12,14,16-18H,3-4,9-11H2,1-2H3
InChI Key RUZBBQNQBDCLPE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-(3-hydroxypropyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Database Links Click here for help
GtoPdb PubChem SID 135650718
PubChem CID 10587912
Search Google for chemical match using the InChIKey RUZBBQNQBDCLPE-UHFFFAOYSA-N
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UniChem Connectivity Search for chemical match using the InChIKey RUZBBQNQBDCLPE-UHFFFAOYSA-N