2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C15H23Br3Cl2N2O — CID 171309768

IUPAC2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCCC[C@@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Br3N2O.2ClH/c1-2-3-4-12(20-7-5-19-6-8-20)13-10(16)9-11(17)15(21)14(13)18;;/h9,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyUDOVHCIWFUYFCW-LTCKWSDVSA-N
MW557.98 g/mol
LogP5.66
Rot. Bonds5

About 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride

2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171309768) has the molecular formula C15H23Br3Cl2N2O and a molecular weight of 557.98 g/mol. Its IUPAC name is 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171309768
Molecular FormulaC15H23Br3Cl2N2O
Molecular Weight557.98 g/mol
Exact Mass553.87
IUPAC Name2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCCCC[C@@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Br3N2O.2ClH/c1-2-3-4-12(20-7-5-19-6-8-20)13-10(16)9-11(17)15(21)14(13)18;;/h9,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyUDOVHCIWFUYFCW-LTCKWSDVSA-N
XLogP5.66
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.98
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171183281
2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173303
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304941
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309738
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307810
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2,4-diiodo-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309737
2,4,6-tribromo-3-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171296846
3,5-dimethoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309229
1-[(1S)-1-(2-bromo-4-methylphenyl)pentyl]piperazine
CID 171308887

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171309768) is 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride is CCCC[C@@H](c1c(Br)cc(Br)c(O)c1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is UDOVHCIWFUYFCW-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H21Br3N2O.2ClH/c1-2-3-4-12(20-7-5-19-6-8-20)13-10(16)9-11(17)15(21)14(13)18;;/h9,12,19,21H,2-8H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 557.98 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-3-[(1S)-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).