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

C16H25BrN2O — CID 171278085

IUPAC1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-16(20-3)14(17)11-13/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1
InChIKeyRDFCJQLQMCPQPG-HNNXBMFYSA-N
MW341.29 g/mol
LogP3.45
Rot. Bonds5

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

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine (PubChem CID 171278085) 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)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
PubChem CID171278085
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1ccc([C@H](CC(C)C)N2CCNCC2)cc1Br
InChIInChI=1S/C16H25BrN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-16(20-3)14(17)11-13/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1
InChIKeyRDFCJQLQMCPQPG-HNNXBMFYSA-N
XLogP3.45
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
CID 171305332
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171273831
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine (CID 171278085) is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine is COc1ccc([C@H](CC(C)C)N2CCNCC2)cc1Br.
What is the InChIKey of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine?
The InChIKey is RDFCJQLQMCPQPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-16(20-3)14(17)11-13/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine has a molecular weight of 341.29 g/mol, XLogP of 3.45, 5 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)-3-methylbutyl]piperazine is sourced from PubChem (CID 171278085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).