1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride

C13H23BrCl2N2S — CID 171272791

IUPAC1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)cs1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H21BrN2S.2ClH/c1-10(2)7-12(13-8-11(14)9-17-13)16-5-3-15-4-6-16;;/h8-10,12,15H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyYZBGEUHKORPUMP-LTCKWSDVSA-N
MW390.22 g/mol
LogP4.35
Rot. Bonds4

About 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171272791) has the molecular formula C13H23BrCl2N2S and a molecular weight of 390.22 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171272791
Molecular FormulaC13H23BrCl2N2S
Molecular Weight390.22 g/mol
Exact Mass388.01
IUPAC Name1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@@H](c1cc(Br)cs1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H21BrN2S.2ClH/c1-10(2)7-12(13-8-11(14)9-17-13)16-5-3-15-4-6-16;;/h8-10,12,15H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1
InChIKeyYZBGEUHKORPUMP-LTCKWSDVSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-bromothiophen-2-yl)propyl]piperazine
CID 95490471
1-[(1S)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302329
1-[(1R)-1-(4-bromothiophen-2-yl)-3,3,3-trifluoropropyl]piperazine
CID 171303292
1-[(1R)-1-(4-bromothiophen-2-yl)pent-4-enyl]piperazine
CID 171285422
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1S)-1-(5-ethylthiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride
CID 171281368
1-[(1S)-1-(5-bromo-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164572
1-[(1S)-1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]piperazine
CID 171272792
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088
2,4-dibromo-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171272167

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride (CID 171272791) is 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@@H](c1cc(Br)cs1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is YZBGEUHKORPUMP-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H21BrN2S.2ClH/c1-10(2)7-12(13-8-11(14)9-17-13)16-5-3-15-4-6-16;;/h8-10,12,15H,3-7H2,1-2H3;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 390.22 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromothiophen-2-yl)-3-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171272791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).