1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine

C14H22BrN3 — CID 104812447

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
SMILESCCC1CN(Cc2cncc(Br)c2)C(C)(C)CN1
InChIInChI=1S/C14H22BrN3/c1-4-13-9-18(14(2,3)10-17-13)8-11-5-12(15)7-16-6-11/h5-7,13,17H,4,8-10H2,1-3H3
InChIKeyKKKWULAOVPYINI-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.81
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine

1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine (PubChem CID 104812447) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
PubChem CID104812447
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine
SMILESCCC1CN(Cc2cncc(Br)c2)C(C)(C)CN1
InChIInChI=1S/C14H22BrN3/c1-4-13-9-18(14(2,3)10-17-13)8-11-5-12(15)7-16-6-11/h5-7,13,17H,4,8-10H2,1-3H3
InChIKeyKKKWULAOVPYINI-UHFFFAOYSA-N
XLogP2.81
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine (CID 104812447) is 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine is CCC1CN(Cc2cncc(Br)c2)C(C)(C)CN1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine?
The InChIKey is KKKWULAOVPYINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-4-13-9-18(14(2,3)10-17-13)8-11-5-12(15)7-16-6-11/h5-7,13,17H,4,8-10H2,1-3H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine?
1-[(5-bromo-3-pyridinyl)methyl]-5-ethyl-2,2-dimethylpiperazine has a molecular weight of 312.25 g/mol, XLogP of 2.81, 3 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-ethyl-2,2-dimethylpiperazine is sourced from PubChem (CID 104812447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).