1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride

C13H22Br2Cl2N2S — CID 171304911

IUPAC1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(Br)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20Br2N2S.2ClH/c1-3-9(2)12(17-6-4-16-5-7-17)11-8-10(14)13(15)18-11;;/h8-9,12,16H,3-7H2,1-2H3;2*1H/t9?,12-;;/m1../s1
InChIKeyXTKOKSPFERUSRY-MZLWKKIQSA-N
MW469.11 g/mol
LogP5.11
Rot. Bonds4

About 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride (PubChem CID 171304911) has the molecular formula C13H22Br2Cl2N2S and a molecular weight of 469.11 g/mol. Its IUPAC name is 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride
PubChem CID171304911
Molecular FormulaC13H22Br2Cl2N2S
Molecular Weight469.11 g/mol
Exact Mass465.92
IUPAC Name1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride
SMILESCCC(C)[C@H](c1cc(Br)c(Br)s1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H20Br2N2S.2ClH/c1-3-9(2)12(17-6-4-16-5-7-17)11-8-10(14)13(15)18-11;;/h8-9,12,16H,3-7H2,1-2H3;2*1H/t9?,12-;;/m1../s1
InChIKeyXTKOKSPFERUSRY-MZLWKKIQSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.11
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine
CID 171305676
1-[(1S)-1-(4,5-dibromothiophen-2-yl)ethyl]piperazine
CID 131430761
1-[(1R)-2-methyl-1-(5-methylthiophen-2-yl)butyl]piperazine;dihydrochloride
CID 171304419
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
2-(4,5-dibromothiophen-2-yl)-2-piperazin-1-ylethanol
CID 102843442
2,4,6-tribromo-3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304941
1-[(1S)-1-(4,5-dibromothiophen-2-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171283711
(3S)-3-(4,5-dibromothiophen-2-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306422
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305297
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-methylbutyl]piperazine
CID 171305248
1-[(S)-cyclopentyl-(4,5-dibromothiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171283722
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride (CID 171304911) is 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride is CCC(C)[C@H](c1cc(Br)c(Br)s1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride?
The InChIKey is XTKOKSPFERUSRY-MZLWKKIQSA-N. The full InChI is InChI=1S/C13H20Br2N2S.2ClH/c1-3-9(2)12(17-6-4-16-5-7-17)11-8-10(14)13(15)18-11;;/h8-9,12,16H,3-7H2,1-2H3;2*1H/t9?,12-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride has a molecular weight of 469.11 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4,5-dibromothiophen-2-yl)-2-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171304911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).