4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine

C12H22BrN3 — CID 83188395

IUPAC4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCC(C)n1ccc(CNC(C)CCBr)n1
InChIInChI=1S/C12H22BrN3/c1-4-11(3)16-8-6-12(15-16)9-14-10(2)5-7-13/h6,8,10-11,14H,4-5,7,9H2,1-3H3
InChIKeyPSPLRQBCYGNEOK-UHFFFAOYSA-N
MW288.23 g/mol
LogP3.12
Rot. Bonds7

About 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine

4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine (PubChem CID 83188395) has the molecular formula C12H22BrN3 and a molecular weight of 288.23 g/mol. Its IUPAC name is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
PubChem CID83188395
Molecular FormulaC12H22BrN3
Molecular Weight288.23 g/mol
Exact Mass287.10
IUPAC Name4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
SMILESCCC(C)n1ccc(CNC(C)CCBr)n1
InChIInChI=1S/C12H22BrN3/c1-4-11(3)16-8-6-12(15-16)9-14-10(2)5-7-13/h6,8,10-11,14H,4-5,7,9H2,1-3H3
InChIKeyPSPLRQBCYGNEOK-UHFFFAOYSA-N
XLogP3.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-propan-2-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64771079
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149
3-[(1-butan-2-ylpyrazol-3-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349604
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-morpholin-4-ylpropan-2-amine
CID 64801639
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
3-(4-bromo-3-methylbutyl)-1-butan-2-ylpyrazole
CID 64778961
(1S)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-cyclohexylethanamine
CID 81385024
3-(3-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
4-[(1-butan-2-ylpyrazol-3-yl)methylamino]-3-methylbutan-1-ol
CID 66091379

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The IUPAC name of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine (CID 83188395) is 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine is CCC(C)n1ccc(CNC(C)CCBr)n1.
What is the InChIKey of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
The InChIKey is PSPLRQBCYGNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3/c1-4-11(3)16-8-6-12(15-16)9-14-10(2)5-7-13/h6,8,10-11,14H,4-5,7,9H2,1-3H3.
What are the key properties of 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine?
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine has a molecular weight of 288.23 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 83188395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).