1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine

C16H25BrN2O — CID 171309147

IUPAC1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
SMILESCCCC[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-3-4-5-15(19-10-8-18-9-11-19)13-6-7-16(20-2)14(17)12-13/h6-7,12,15,18H,3-5,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXBMLFHIYNXGMFN-HNNXBMFYSA-N
MW341.29 g/mol
LogP3.59
Rot. Bonds6

About 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine

1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine (PubChem CID 171309147) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
PubChem CID171309147
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
SMILESCCCC[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-3-4-5-15(19-10-8-18-9-11-19)13-6-7-16(20-2)14(17)12-13/h6-7,12,15,18H,3-5,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXBMLFHIYNXGMFN-HNNXBMFYSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3,4-dimethoxyphenyl)pentyl]piperazine;dihydrochloride
CID 171308662
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine
CID 171163686
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)pentyl]piperazine;hydrochloride
CID 171163687
2-methoxy-4-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171308957
1-[1-(3-ethoxy-4-methoxyphenyl)pentyl]-1,4-diazepane
CID 3285664
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
CID 171309433
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
1-[(1R)-1-(6-methoxynaphthalen-2-yl)pentyl]piperazine
CID 171307368

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine (CID 171309147) is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine is CCCC[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine?
The InChIKey is XBMLFHIYNXGMFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-3-4-5-15(19-10-8-18-9-11-19)13-6-7-16(20-2)14(17)12-13/h6-7,12,15,18H,3-5,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine?
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine has a molecular weight of 341.29 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine is sourced from PubChem (CID 171309147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).