4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol

C13H20N2O3 — CID 171189489

IUPAC4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
SMILESOCC[C@@H](c1ccc(O)cc1O)N1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-8-3-12(15-6-4-14-5-7-15)11-2-1-10(17)9-13(11)18/h1-2,9,12,14,16-18H,3-8H2/t12-/m0/s1
InChIKeyLNZUOLRMTNBICL-LBPRGKRZSA-N
MW252.31 g/mol
LogP0.43
Rot. Bonds4

About 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol (PubChem CID 171189489) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
PubChem CID171189489
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
SMILESOCC[C@@H](c1ccc(O)cc1O)N1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-8-3-12(15-6-4-14-5-7-15)11-2-1-10(17)9-13(11)18/h1-2,9,12,14,16-18H,3-8H2/t12-/m0/s1
InChIKeyLNZUOLRMTNBICL-LBPRGKRZSA-N
XLogP0.43
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
CID 171308726
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
3-fluoro-4-[(1S)-4-hydroxy-1-piperazin-1-ylbutyl]phenol
CID 171174160
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-4-nitrophenol
CID 171189614
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188985
(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95459507
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-5-methoxyphenol
CID 171168694

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol (CID 171189489) is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol is OCC[C@@H](c1ccc(O)cc1O)N1CCNCC1.
What is the InChIKey of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol?
The InChIKey is LNZUOLRMTNBICL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-8-3-12(15-6-4-14-5-7-15)11-2-1-10(17)9-13(11)18/h1-2,9,12,14,16-18H,3-8H2/t12-/m0/s1.
What are the key properties of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol?
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol has a molecular weight of 252.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol is sourced from PubChem (CID 171189489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).