1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine

C13H18BrClN2 — CID 81272673

IUPAC1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine
SMILESCC(C)C1CNCCN1c1cc(Cl)ccc1Br
InChIInChI=1S/C13H18BrClN2/c1-9(2)13-8-16-5-6-17(13)12-7-10(15)3-4-11(12)14/h3-4,7,9,13,16H,5-6,8H2,1-2H3
InChIKeyCMZAAWDAEPSODW-UHFFFAOYSA-N
MW317.66 g/mol
LogP3.54
Rot. Bonds2

About 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine

1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine (PubChem CID 81272673) has the molecular formula C13H18BrClN2 and a molecular weight of 317.66 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine
PubChem CID81272673
Molecular FormulaC13H18BrClN2
Molecular Weight317.66 g/mol
Exact Mass316.03
IUPAC Name1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine
SMILESCC(C)C1CNCCN1c1cc(Cl)ccc1Br
InChIInChI=1S/C13H18BrClN2/c1-9(2)13-8-16-5-6-17(13)12-7-10(15)3-4-11(12)14/h3-4,7,9,13,16H,5-6,8H2,1-2H3
InChIKeyCMZAAWDAEPSODW-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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)-2-propan-2-ylpiperazine?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine (CID 81272673) is 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine is CC(C)C1CNCCN1c1cc(Cl)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine?
The InChIKey is CMZAAWDAEPSODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2/c1-9(2)13-8-16-5-6-17(13)12-7-10(15)3-4-11(12)14/h3-4,7,9,13,16H,5-6,8H2,1-2H3.
What are the key properties of 1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine?
1-(2-bromo-5-chlorophenyl)-2-propan-2-ylpiperazine has a molecular weight of 317.66 g/mol, XLogP of 3.54, 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)-2-propan-2-ylpiperazine is sourced from PubChem (CID 81272673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).