1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine

C14H22BrN3 — CID 104812324

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine
SMILESCCC1(CC)CNCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C14H22BrN3/c1-3-14(4-2)11-16-7-8-18(14)10-13-6-5-12(15)9-17-13/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyHGIWYMUUANMUBO-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.81
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine

1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine (PubChem CID 104812324) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine
PubChem CID104812324
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine
SMILESCCC1(CC)CNCCN1Cc1ccc(Br)cn1
InChIInChI=1S/C14H22BrN3/c1-3-14(4-2)11-16-7-8-18(14)10-13-6-5-12(15)9-17-13/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3
InChIKeyHGIWYMUUANMUBO-UHFFFAOYSA-N
XLogP2.81
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine (CID 104812324) is 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine is CCC1(CC)CNCCN1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine?
The InChIKey is HGIWYMUUANMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-3-14(4-2)11-16-7-8-18(14)10-13-6-5-12(15)9-17-13/h5-6,9,16H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine?
1-[(5-bromo-2-pyridinyl)methyl]-2,2-diethylpiperazine has a molecular weight of 312.25 g/mol, XLogP of 2.81, 4 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-diethylpiperazine is sourced from PubChem (CID 104812324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).