2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one

C12H23BrN2O — CID 114328618

IUPAC2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCCC(C)N1CCN(C(=O)C(C)(C)Br)CC1
InChIInChI=1S/C12H23BrN2O/c1-5-10(2)14-6-8-15(9-7-14)11(16)12(3,4)13/h10H,5-9H2,1-4H3
InChIKeyJPQHFYJPLVZJJM-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.10
Rot. Bonds3

About 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one

2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one (PubChem CID 114328618) has the molecular formula C12H23BrN2O and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
PubChem CID114328618
Molecular FormulaC12H23BrN2O
Molecular Weight291.23 g/mol
Exact Mass290.10
IUPAC Name2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
SMILESCCC(C)N1CCN(C(=O)C(C)(C)Br)CC1
InChIInChI=1S/C12H23BrN2O/c1-5-10(2)14-6-8-15(9-7-14)11(16)12(3,4)13/h10H,5-9H2,1-4H3
InChIKeyJPQHFYJPLVZJJM-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

1-(4-butan-2-ylpiperazin-1-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80547764
4-butan-2-ylpiperazine-1-carbonyl chloride
CID 79887170
(4-butan-2-ylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 113072939
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid
CID 65248291
[1-(aminomethyl)cyclopropyl]-(4-butan-2-ylpiperazin-1-yl)methanone
CID 80588050
2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
CID 64703146
(2S)-2-[(4-butan-2-ylpiperazine-1-carbonyl)amino]propanoic acid
CID 55117131
(4-butan-2-ylpiperazin-1-yl)-(4-ethylpiperidin-1-yl)methanone
CID 176984609
1-(4-butan-2-ylpiperazin-1-yl)-4-hydroxy-2-methylidenebutan-1-one
CID 167091632
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 114327524
2-hydroxy-2-methyl-1-(4-propan-2-ylpiperazin-1-yl)propan-1-one
CID 59855855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one?
The IUPAC name of 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one (CID 114328618) is 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one is CCC(C)N1CCN(C(=O)C(C)(C)Br)CC1.
What is the InChIKey of 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one?
The InChIKey is JPQHFYJPLVZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O/c1-5-10(2)14-6-8-15(9-7-14)11(16)12(3,4)13/h10H,5-9H2,1-4H3.
What are the key properties of 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one?
2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one has a molecular weight of 291.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 114328618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).