4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine

C10H18BrN3 — CID 106844750

IUPAC4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
SMILESCn1nccc1CCNCCCCBr
InChIInChI=1S/C10H18BrN3/c1-14-10(5-9-13-14)4-8-12-7-3-2-6-11/h5,9,12H,2-4,6-8H2,1H3
InChIKeyJHKTWUAYBCWVOS-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.73
Rot. Bonds7

About 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine

4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine (PubChem CID 106844750) has the molecular formula C10H18BrN3 and a molecular weight of 260.18 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
PubChem CID106844750
Molecular FormulaC10H18BrN3
Molecular Weight260.18 g/mol
Exact Mass259.07
IUPAC Name4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
SMILESCn1nccc1CCNCCCCBr
InChIInChI=1S/C10H18BrN3/c1-14-10(5-9-13-14)4-8-12-7-3-2-6-11/h5,9,12H,2-4,6-8H2,1H3
InChIKeyJHKTWUAYBCWVOS-UHFFFAOYSA-N
XLogP1.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methylpyrazol-3-yl)ethylamino]butan-1-ol
CID 103005787
6-[2-(2-methylpyrazol-3-yl)ethylamino]hexan-1-ol
CID 107703692
N',N'-dimethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propane-1,3-diamine
CID 103000722
N-[2-(5-bromothiophen-2-yl)ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106047111
2-(2-methylpyrazol-3-yl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 103002048
2-(1-methylpyrazol-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 114143932
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103006076
2-(2-methylpyrazol-3-yl)-N-[2-(triazol-1-yl)ethyl]ethanamine
CID 103002040
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]ethoxy]ethanol
CID 103001295
N-cyclopropyl-4-[2-(2-methylpyrazol-3-yl)ethylamino]butanamide
CID 103001655
3-bromo-N-ethyl-N-[2-(2-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 103015326

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine (CID 106844750) is 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine is Cn1nccc1CCNCCCCBr.
What is the InChIKey of 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine?
The InChIKey is JHKTWUAYBCWVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrN3/c1-14-10(5-9-13-14)4-8-12-7-3-2-6-11/h5,9,12H,2-4,6-8H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine?
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine has a molecular weight of 260.18 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 106844750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).