2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine

C13H24BrN3O — CID 62565848

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine
SMILESCCCCOCCNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H24BrN3O/c1-4-5-9-18-10-7-15-6-8-17-12(3)13(14)11(2)16-17/h15H,4-10H2,1-3H3
InChIKeyXLBXMMWBQMYLOV-UHFFFAOYSA-N
MW318.26 g/mol
LogP2.67
Rot. Bonds9

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine (PubChem CID 62565848) has the molecular formula C13H24BrN3O and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine
PubChem CID62565848
Molecular FormulaC13H24BrN3O
Molecular Weight318.26 g/mol
Exact Mass317.11
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine
SMILESCCCCOCCNCCn1nc(C)c(Br)c1C
InChIInChI=1S/C13H24BrN3O/c1-4-5-9-18-10-7-15-6-8-17-12(3)13(14)11(2)16-17/h15H,4-10H2,1-3H3
InChIKeyXLBXMMWBQMYLOV-UHFFFAOYSA-N
XLogP2.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine (CID 62565848) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine is CCCCOCCNCCn1nc(C)c(Br)c1C.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine?
The InChIKey is XLBXMMWBQMYLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3O/c1-4-5-9-18-10-7-15-6-8-17-12(3)13(14)11(2)16-17/h15H,4-10H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine has a molecular weight of 318.26 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-butoxyethyl)ethanamine is sourced from PubChem (CID 62565848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).