1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine

C16H25BrN2O — CID 171305332

IUPAC1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-4-12(2)16(19-9-7-18-8-10-19)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,16,18H,4,7-10H2,1-3H3/t12?,16-/m0/s1
InChIKeyZEBMZGGYQDICKM-INSVYWFGSA-N
MW341.29 g/mol
LogP3.45
Rot. Bonds5

About 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine

1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine (PubChem CID 171305332) 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)-2-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
PubChem CID171305332
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine
SMILESCCC(C)[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1
InChIInChI=1S/C16H25BrN2O/c1-4-12(2)16(19-9-7-18-8-10-19)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,16,18H,4,7-10H2,1-3H3/t12?,16-/m0/s1
InChIKeyZEBMZGGYQDICKM-INSVYWFGSA-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

1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304379
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
1-[(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171304822
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304943
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171176344

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine (CID 171305332) is 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine is CCC(C)[C@@H](c1ccc(OC)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine?
The InChIKey is ZEBMZGGYQDICKM-INSVYWFGSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-12(2)16(19-9-7-18-8-10-19)13-5-6-15(20-3)14(17)11-13/h5-6,11-12,16,18H,4,7-10H2,1-3H3/t12?,16-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-methylbutyl]piperazine?
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2-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)-2-methylbutyl]piperazine is sourced from PubChem (CID 171305332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).