1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine

C16H24BrN3 — CID 117026189

IUPAC1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine
SMILESCc1ccc(N2CCN(C3CCCNC3)CC2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c1-13-4-5-16(15(17)11-13)20-9-7-19(8-10-20)14-3-2-6-18-12-14/h4-5,11,14,18H,2-3,6-10,12H2,1H3
InChIKeyAGWMQHRIUADGOA-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.63
Rot. Bonds2

About 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine

1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine (PubChem CID 117026189) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine
PubChem CID117026189
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine
SMILESCc1ccc(N2CCN(C3CCCNC3)CC2)c(Br)c1
InChIInChI=1S/C16H24BrN3/c1-13-4-5-16(15(17)11-13)20-9-7-19(8-10-20)14-3-2-6-18-12-14/h4-5,11,14,18H,2-3,6-10,12H2,1H3
InChIKeyAGWMQHRIUADGOA-UHFFFAOYSA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine (CID 117026189) is 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine is Cc1ccc(N2CCN(C3CCCNC3)CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine?
The InChIKey is AGWMQHRIUADGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3/c1-13-4-5-16(15(17)11-13)20-9-7-19(8-10-20)14-3-2-6-18-12-14/h4-5,11,14,18H,2-3,6-10,12H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine?
1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine has a molecular weight of 338.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine is sourced from PubChem (CID 117026189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).