2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride

C13H22Cl2N2O3 — CID 171297280

IUPAC2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
SMILESCC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O3.2ClH/c1-2-10(15-5-3-14-4-6-15)13-11(17)7-9(16)8-12(13)18;;/h7-8,10,14,16-18H,2-6H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyHXJVNOWERSERCP-YQFADDPSSA-N
MW325.24 g/mol
LogP2.00
Rot. Bonds3

About 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride

2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride (PubChem CID 171297280) has the molecular formula C13H22Cl2N2O3 and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
PubChem CID171297280
Molecular FormulaC13H22Cl2N2O3
Molecular Weight325.24 g/mol
Exact Mass324.10
IUPAC Name2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
SMILESCC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20N2O3.2ClH/c1-2-10(15-5-3-14-4-6-15)13-11(17)7-9(16)8-12(13)18;;/h7-8,10,14,16-18H,2-6H2,1H3;2*1H/t10-;;/m1../s1
InChIKeyHXJVNOWERSERCP-YQFADDPSSA-N
XLogP2.00
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.00
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

2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
3,5-dibromo-2-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299797
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1R)-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172241
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride (CID 171297280) is 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride is CC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The InChIKey is HXJVNOWERSERCP-YQFADDPSSA-N. The full InChI is InChI=1S/C13H20N2O3.2ClH/c1-2-10(15-5-3-14-4-6-15)13-11(17)7-9(16)8-12(13)18;;/h7-8,10,14,16-18H,2-6H2,1H3;2*1H/t10-;;/m1../s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride has a molecular weight of 325.24 g/mol, XLogP of 2.00, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride is sourced from PubChem (CID 171297280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).