1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine

C16H25BrN2O2 — CID 171283172

IUPAC1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(OC)c(Br)cc1OC)N1CCNCC1
InChIInChI=1S/C16H25BrN2O2/c1-4-5-14(19-8-6-18-7-9-19)12-10-16(21-3)13(17)11-15(12)20-2/h10-11,14,18H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyVJCOMOCKXWWSTR-AWEZNQCLSA-N
MW357.29 g/mol
LogP3.21
Rot. Bonds6

About 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine

1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine (PubChem CID 171283172) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
PubChem CID171283172
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine
SMILESCCC[C@@H](c1cc(OC)c(Br)cc1OC)N1CCNCC1
InChIInChI=1S/C16H25BrN2O2/c1-4-5-14(19-8-6-18-7-9-19)12-10-16(21-3)13(17)11-15(12)20-2/h10-11,14,18H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyVJCOMOCKXWWSTR-AWEZNQCLSA-N
XLogP3.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-bromo-2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189768
1-[(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177858
1-[(1R)-1-(2,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171307378
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
(3R)-3-piperazin-1-yl-3-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 171189008
1-[(1R)-1-(2-bromo-5-fluorophenyl)butyl]piperazine
CID 171169151
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298663
1-[(1S)-1-(5-bromo-2-ethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171278491

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine (CID 171283172) is 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine is CCC[C@@H](c1cc(OC)c(Br)cc1OC)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine?
The InChIKey is VJCOMOCKXWWSTR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-5-14(19-8-6-18-7-9-19)12-10-16(21-3)13(17)11-15(12)20-2/h10-11,14,18H,4-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine?
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine has a molecular weight of 357.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)butyl]piperazine is sourced from PubChem (CID 171283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).