1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine

C17H28BrN3 — CID 104812394

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
SMILESCC(C)CC1CNC(C(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C17H28BrN3/c1-12(2)7-16-9-20-17(13(3)4)11-21(16)10-15-6-5-14(18)8-19-15/h5-6,8,12-13,16-17,20H,7,9-11H2,1-4H3
InChIKeyXHLGHZNGNRVVEM-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.69
Rot. Bonds5

About 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine

1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine (PubChem CID 104812394) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
PubChem CID104812394
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
SMILESCC(C)CC1CNC(C(C)C)CN1Cc1ccc(Br)cn1
InChIInChI=1S/C17H28BrN3/c1-12(2)7-16-9-20-17(13(3)4)11-21(16)10-15-6-5-14(18)8-19-15/h5-6,8,12-13,16-17,20H,7,9-11H2,1-4H3
InChIKeyXHLGHZNGNRVVEM-UHFFFAOYSA-N
XLogP3.69
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropyl)-1-[(1-methyltriazol-4-yl)methyl]-5-propan-2-ylpiperazine
CID 107055514
1-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
CID 64837878
1-[(5-chlorothiophen-2-yl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine
CID 64838073
1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethyl-5-propan-2-ylpiperazine
CID 104812404
1,2-bis(2-methylpropyl)-5-propan-2-ylpiperazine
CID 64838842
2-ethyl-1-[(6-methyl-3-pyridinyl)methyl]-5-propan-2-ylpiperazine
CID 64938382
1-[(4-bromophenyl)methyl]-5-methyl-2-(2-methylpropyl)piperazine
CID 64845583
2-(2-methylpropyl)-1-[2-(1-methylpyrazol-4-yl)ethyl]-5-propan-2-ylpiperazine
CID 103016319
3-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-5-methyl-1,2-oxazole
CID 64938538
1-(3-methylbut-2-enyl)-2-(2-methylpropyl)-5-propan-2-ylpiperazine
CID 114014084
1-[(5-bromo-2-pyridinyl)methyl]-2-methyl-5-propylpiperazine
CID 104812364
2-ethyl-5-propan-2-yl-1-(pyridin-3-ylmethyl)piperazine
CID 64831744

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine (CID 104812394) is 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine is CC(C)CC1CNC(C(C)C)CN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine?
The InChIKey is XHLGHZNGNRVVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-12(2)7-16-9-20-17(13(3)4)11-21(16)10-15-6-5-14(18)8-19-15/h5-6,8,12-13,16-17,20H,7,9-11H2,1-4H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine?
1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine has a molecular weight of 354.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-2-(2-methylpropyl)-5-propan-2-ylpiperazine is sourced from PubChem (CID 104812394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).