1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one

C16H22BrNO — CID 84515128

IUPAC1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-3-12(4-2)16(19)18-11-5-6-15(18)13-7-9-14(17)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3
InChIKeyVITKJASFZWVDQE-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.55
Rot. Bonds4

About 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one

1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one (PubChem CID 84515128) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
PubChem CID84515128
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO/c1-3-12(4-2)16(19)18-11-5-6-15(18)13-7-9-14(17)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3
InChIKeyVITKJASFZWVDQE-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
1-[2-(4-bromophenyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 84606143
2-(aminomethyl)-1-(2-phenylpyrrolidin-1-yl)pentan-1-one
CID 65226010
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
[2-(4-bromophenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119299881
2-ethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 110728155
[2-(4-bromophenyl)pyrrolidin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55897115
2-(aminomethyl)-1-[2-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 65227296
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 47064102
(2S,3S)-2-amino-3-methyl-1-(2-pyridin-4-ylpyrrolidin-1-yl)pentan-1-one
CID 61155959

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one (CID 84515128) is 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is VITKJASFZWVDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-12(4-2)16(19)18-11-5-6-15(18)13-7-9-14(17)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 324.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 84515128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).