2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

C8H15BrN2O — CID 55246948

IUPAC2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)CBr)C1
InChIInChI=1S/C8H15BrN2O/c1-10(2)7-3-4-11(6-7)8(12)5-9/h7H,3-6H2,1-2H3
InChIKeySZDMZCUMFPVTOD-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.54
Rot. Bonds2

About 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone

2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 55246948) has the molecular formula C8H15BrN2O and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
PubChem CID55246948
Molecular FormulaC8H15BrN2O
Molecular Weight235.12 g/mol
Exact Mass234.04
IUPAC Name2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
SMILESCN(C)C1CCN(C(=O)CBr)C1
InChIInChI=1S/C8H15BrN2O/c1-10(2)7-3-4-11(6-7)8(12)5-9/h7H,3-6H2,1-2H3
InChIKeySZDMZCUMFPVTOD-UHFFFAOYSA-N
XLogP0.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.54
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

3-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]propan-1-one
CID 63164681
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[methyl(methylamino)amino]ethanone
CID 177006682
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
1-[3-(dimethylamino)piperidin-1-yl]-2-hydroxyethanone
CID 131155211
2-(tert-butylamino)-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 78925625
3-(dimethylamino)pyrrolidine-1-carbonyl chloride
CID 79886816
2-[4-(aminomethyl)cyclohexyl]-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63611894
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-piperazin-1-ylethanone
CID 55169216
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
1-[3-(dimethylamino)pyrrolidin-1-yl]hex-5-yn-1-one
CID 87057862
2-(2-aminocyclohexyl)-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 63174996
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone (CID 55246948) is 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is CN(C)C1CCN(C(=O)CBr)C1.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is SZDMZCUMFPVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O/c1-10(2)7-3-4-11(6-7)8(12)5-9/h7H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone?
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 235.12 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 55246948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).