1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine

C17H28BrN3 — CID 104812478

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine
SMILESCC(C)CC1CN(Cc2cncc(Br)c2)C(C(C)C)CN1
InChIInChI=1S/C17H28BrN3/c1-12(2)5-16-11-21(17(9-20-16)13(3)4)10-14-6-15(18)8-19-7-14/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3
InChIKeyKDMMKBAVDXFQQH-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.69
Rot. Bonds5

About 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine

1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine (PubChem CID 104812478) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine
PubChem CID104812478
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine
SMILESCC(C)CC1CN(Cc2cncc(Br)c2)C(C(C)C)CN1
InChIInChI=1S/C17H28BrN3/c1-12(2)5-16-11-21(17(9-20-16)13(3)4)10-14-6-15(18)8-19-7-14/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3
InChIKeyKDMMKBAVDXFQQH-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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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine (CID 104812478) is 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine is CC(C)CC1CN(Cc2cncc(Br)c2)C(C(C)C)CN1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
The InChIKey is KDMMKBAVDXFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-12(2)5-16-11-21(17(9-20-16)13(3)4)10-14-6-15(18)8-19-7-14/h6-8,12-13,16-17,20H,5,9-11H2,1-4H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine?
1-[(5-bromo-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-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-3-pyridinyl)methyl]-5-(2-methylpropyl)-2-propan-2-ylpiperazine is sourced from PubChem (CID 104812478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).