1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine

C13H18BrClN2 — CID 81272053

IUPAC1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C13H18BrClN2/c1-3-13(2)9-17(7-6-16-13)12-8-10(15)4-5-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyBMRFPPXAUROUOV-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.68
Rot. Bonds2

About 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine

1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine (PubChem CID 81272053) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine
PubChem CID81272053
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2cc(Cl)ccc2Br)CCN1
InChIInChI=1S/C13H18BrClN2/c1-3-13(2)9-17(7-6-16-13)12-8-10(15)4-5-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyBMRFPPXAUROUOV-UHFFFAOYSA-N
XLogP3.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine (CID 81272053) is 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine is CCC1(C)CN(c2cc(Cl)ccc2Br)CCN1.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine?
The InChIKey is BMRFPPXAUROUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-3-13(2)9-17(7-6-16-13)12-8-10(15)4-5-11(12)14/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine?
1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine has a molecular weight of 317.66 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine is sourced from PubChem (CID 81272053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).