2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride

C15H24BrClN2O2 — CID 171190596

IUPAC2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(CO)[C@@H](c1ccc(O)c(Br)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-15(2,10-19)14(18-7-5-17-6-8-18)11-3-4-13(20)12(16)9-11;/h3-4,9,14,17,19-20H,5-8,10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyIVYVSYVKCNCPLF-PFEQFJNWSA-N
MW379.73 g/mol
LogP2.54
Rot. Bonds4

About 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride

2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171190596) has the molecular formula C15H24BrClN2O2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171190596
Molecular FormulaC15H24BrClN2O2
Molecular Weight379.73 g/mol
Exact Mass378.07
IUPAC Name2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(CO)[C@@H](c1ccc(O)c(Br)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H23BrN2O2.ClH/c1-15(2,10-19)14(18-7-5-17-6-8-18)11-3-4-13(20)12(16)9-11;/h3-4,9,14,17,19-20H,5-8,10H2,1-2H3;1H/t14-;/m1./s1
InChIKeyIVYVSYVKCNCPLF-PFEQFJNWSA-N
XLogP2.54
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3-bromo-4-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179767
(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
(3R)-3-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178913
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
(3S)-3-(3,5-dibromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190292
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
2-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-methylphenol
CID 171189973
(3R)-3-(3-fluorophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178483
(3R)-3-(1H-indol-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190618
(3R)-3-(4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190504
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171190596) is 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride is CC(C)(CO)[C@@H](c1ccc(O)c(Br)c1)N1CCNCC1.Cl.
What is the InChIKey of 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is IVYVSYVKCNCPLF-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H23BrN2O2.ClH/c1-15(2,10-19)14(18-7-5-17-6-8-18)11-3-4-13(20)12(16)9-11;/h3-4,9,14,17,19-20H,5-8,10H2,1-2H3;1H/t14-;/m1./s1.
What are the key properties of 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 379.73 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171190596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).