1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

C17H29BrCl2N2O2 — CID 171285692

IUPAC1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1cc(Br)c([C@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-14(21-4)15(22-5)11-13(12)18;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m0../s1
InChIKeyOHDCBWDXFXSYOI-SQKCAUCHSA-N
MW444.24 g/mol
LogP4.30
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (PubChem CID 171285692) has the molecular formula C17H29BrCl2N2O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
PubChem CID171285692
Molecular FormulaC17H29BrCl2N2O2
Molecular Weight444.24 g/mol
Exact Mass442.08
IUPAC Name1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
SMILESCOc1cc(Br)c([C@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl
InChIInChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-14(21-4)15(22-5)11-13(12)18;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m0../s1
InChIKeyOHDCBWDXFXSYOI-SQKCAUCHSA-N
XLogP4.30
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273581
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295389
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
1-[(1S)-2,2-dimethyl-1-(3,4,5-trimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273651
1-[(1R)-2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]piperazine;hydrochloride
CID 171178546
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
1-[(1S)-1-(2,6-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171274848
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride (CID 171285692) is 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is COc1cc(Br)c([C@H](N2CCNCC2)C(C)(C)C)cc1OC.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
The InChIKey is OHDCBWDXFXSYOI-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H27BrN2O2.2ClH/c1-17(2,3)16(20-8-6-19-7-9-20)12-10-14(21-4)15(22-5)11-13(12)18;;/h10-11,16,19H,6-9H2,1-5H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride has a molecular weight of 444.24 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).