4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride

C13H21ClN2O3 — CID 171189404

IUPAC4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1
InChIInChI=1S/C13H20N2O3.ClH/c16-8-3-11(15-6-4-14-5-7-15)10-1-2-12(17)13(18)9-10;/h1-2,9,11,14,16-18H,3-8H2;1H/t11-;/m0./s1
InChIKeyHFGHIBQZTAGNCP-MERQFXBCSA-N
MW288.77 g/mol
LogP0.85
Rot. Bonds4

About 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride (PubChem CID 171189404) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.77 g/mol. Its IUPAC name is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
PubChem CID171189404
Molecular FormulaC13H21ClN2O3
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1
InChIInChI=1S/C13H20N2O3.ClH/c16-8-3-11(15-6-4-14-5-7-15)10-1-2-12(17)13(18)9-10;/h1-2,9,11,14,16-18H,3-8H2;1H/t11-;/m0./s1
InChIKeyHFGHIBQZTAGNCP-MERQFXBCSA-N
XLogP0.85
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188985
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
(3S)-3-(1H-indol-6-yl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189591
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174200

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride (CID 171189404) is 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride is Cl.OCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1.
What is the InChIKey of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride?
The InChIKey is HFGHIBQZTAGNCP-MERQFXBCSA-N. The full InChI is InChI=1S/C13H20N2O3.ClH/c16-8-3-11(15-6-4-14-5-7-15)10-1-2-12(17)13(18)9-10;/h1-2,9,11,14,16-18H,3-8H2;1H/t11-;/m0./s1.
What are the key properties of 4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride?
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 0.85, 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-1,2-diol;hydrochloride is sourced from PubChem (CID 171189404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).