2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

C12H23BrN2O — CID 43585221

IUPAC2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H23BrN2O/c1-9(2)11(13)12(16)15-7-5-14(6-8-15)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyHPTHXZSVKGPGNU-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.96
Rot. Bonds3

About 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one

2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 43585221) has the molecular formula C12H23BrN2O and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
PubChem CID43585221
Molecular FormulaC12H23BrN2O
Molecular Weight291.23 g/mol
Exact Mass290.10
IUPAC Name2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
SMILESCC(C)C(Br)C(=O)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H23BrN2O/c1-9(2)11(13)12(16)15-7-5-14(6-8-15)10(3)4/h9-11H,5-8H2,1-4H3
InChIKeyHPTHXZSVKGPGNU-UHFFFAOYSA-N
XLogP1.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 176724089
2-hydroxy-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 134435805
2-bromo-3-methyl-1-(4-methyl-1,4-diazepan-1-yl)butan-1-one
CID 43209354
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
CID 115347852
3-amino-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120502801
3-amino-2-methoxy-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 106111361
1-(2-bromo-3-methylbutanoyl)-N-methylpiperidine-4-carboxamide
CID 43578941
2-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 86990301
2-bromo-3-methyl-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 43700528
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 103355715
2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855
methyl 4-propan-2-ylpiperazine-1-carboxylate
CID 59264587

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one (CID 43585221) is 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is CC(C)C(Br)C(=O)N1CCN(C(C)C)CC1.
What is the InChIKey of 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is HPTHXZSVKGPGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O/c1-9(2)11(13)12(16)15-7-5-14(6-8-15)10(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one?
2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 291.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 43585221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).