2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride

C12H17Br2ClN2O2 — CID 171182896

IUPAC2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.OC[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H16Br2N2O2.ClH/c13-9-5-8(6-10(14)12(9)18)11(7-17)16-3-1-15-2-4-16;/h5-6,11,15,17-18H,1-4,7H2;1H/t11-;/m1./s1
InChIKeySOVBXDSXRVCFCS-RFVHGSKJSA-N
MW416.54 g/mol
LogP2.28
Rot. Bonds3

About 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride

2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171182896) has the molecular formula C12H17Br2ClN2O2 and a molecular weight of 416.54 g/mol. Its IUPAC name is 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171182896
Molecular FormulaC12H17Br2ClN2O2
Molecular Weight416.54 g/mol
Exact Mass413.93
IUPAC Name2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCl.OC[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1
InChIInChI=1S/C12H16Br2N2O2.ClH/c13-9-5-8(6-10(14)12(9)18)11(7-17)16-3-1-15-2-4-16;/h5-6,11,15,17-18H,1-4,7H2;1H/t11-;/m1./s1
InChIKeySOVBXDSXRVCFCS-RFVHGSKJSA-N
XLogP2.28
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
2,6-dibromo-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171309928
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
2,6-dibromo-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171310693
2,4,6-tribromo-3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171183281
(2S)-2-(3-bromo-5-fluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173510
(2S)-2-(3,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173593
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
(2S)-2-(3,5-dimethoxyphenyl)-2-piperazin-1-ylethanol
CID 93471010
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171182896) is 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride is Cl.OC[C@H](c1cc(Br)c(O)c(Br)c1)N1CCNCC1.
What is the InChIKey of 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is SOVBXDSXRVCFCS-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H16Br2N2O2.ClH/c13-9-5-8(6-10(14)12(9)18)11(7-17)16-3-1-15-2-4-16;/h5-6,11,15,17-18H,1-4,7H2;1H/t11-;/m1./s1.
What are the key properties of 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride?
2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 416.54 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171182896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).