(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride

C13H20BrClN2O2 — CID 171183036

IUPAC(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](CO)N2CCNCC2)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-18-10-2-3-12(14)11(8-10)13(9-17)16-6-4-15-5-7-16;/h2-3,8,13,15,17H,4-7,9H2,1H3;1H/t13-;/m1./s1
InChIKeyXJUTWZJSDOOTGC-BTQNPOSSSA-N
MW351.67 g/mol
LogP1.82
Rot. Bonds4

About (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride

(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride (PubChem CID 171183036) has the molecular formula C13H20BrClN2O2 and a molecular weight of 351.67 g/mol. Its IUPAC name is (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
PubChem CID171183036
Molecular FormulaC13H20BrClN2O2
Molecular Weight351.67 g/mol
Exact Mass350.04
IUPAC Name(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
SMILESCOc1ccc(Br)c([C@@H](CO)N2CCNCC2)c1.Cl
InChIInChI=1S/C13H19BrN2O2.ClH/c1-18-10-2-3-12(14)11(8-10)13(9-17)16-6-4-15-5-7-16;/h2-3,8,13,15,17H,4-7,9H2,1H3;1H/t13-;/m1./s1
InChIKeyXJUTWZJSDOOTGC-BTQNPOSSSA-N
XLogP1.82
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
(2R)-2-(2-fluoro-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174680
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
2-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-5-methoxyphenol;hydrochloride
CID 171183348
1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
(2R)-2-(4-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183352
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179469
2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
CID 66155694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride?
The IUPAC name of (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride (CID 171183036) is (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride.
What is the SMILES notation for (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride?
The canonical SMILES for (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride is COc1ccc(Br)c([C@@H](CO)N2CCNCC2)c1.Cl.
What is the InChIKey of (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride?
The InChIKey is XJUTWZJSDOOTGC-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H19BrN2O2.ClH/c1-18-10-2-3-12(14)11(8-10)13(9-17)16-6-4-15-5-7-16;/h2-3,8,13,15,17H,4-7,9H2,1H3;1H/t13-;/m1./s1.
What are the key properties of (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride?
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride has a molecular weight of 351.67 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride is sourced from PubChem (CID 171183036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).