4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride

C15H26Cl2N2O2 — CID 171308726

IUPAC4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
SMILESCCCC[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-2-3-4-14(17-9-7-16-8-10-17)13-6-5-12(18)11-15(13)19;;/h5-6,11,14,16,18-19H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyUZYPJTHMYBIZCR-UTLKBRERSA-N
MW337.29 g/mol
LogP3.08
Rot. Bonds5

About 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride

4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride (PubChem CID 171308726) has the molecular formula C15H26Cl2N2O2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
PubChem CID171308726
Molecular FormulaC15H26Cl2N2O2
Molecular Weight337.29 g/mol
Exact Mass336.14
IUPAC Name4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride
SMILESCCCC[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H24N2O2.2ClH/c1-2-3-4-14(17-9-7-16-8-10-17)13-6-5-12(18)11-15(13)19;;/h5-6,11,14,16,18-19H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyUZYPJTHMYBIZCR-UTLKBRERSA-N
XLogP3.08
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171308647
5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189489
5-methyl-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171308211
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
4-bromo-3-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171309008
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
4-chloro-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307229

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride?
The IUPAC name of 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride (CID 171308726) is 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride is CCCC[C@@H](c1ccc(O)cc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride?
The InChIKey is UZYPJTHMYBIZCR-UTLKBRERSA-N. The full InChI is InChI=1S/C15H24N2O2.2ClH/c1-2-3-4-14(17-9-7-16-8-10-17)13-6-5-12(18)11-15(13)19;;/h5-6,11,14,16,18-19H,2-4,7-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride?
4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride has a molecular weight of 337.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-piperazin-1-ylpentyl]benzene-1,3-diol;dihydrochloride is sourced from PubChem (CID 171308726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).