2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone

C13H17BrN2O — CID 43806024

IUPAC2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Br)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O/c1-10-4-5-11(14)8-12(10)15-9-13(17)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyCFHHDXSNKCZWNQ-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.79
Rot. Bonds3

About 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone

2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone (PubChem CID 43806024) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
PubChem CID43806024
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(Br)cc1NCC(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O/c1-10-4-5-11(14)8-12(10)15-9-13(17)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyCFHHDXSNKCZWNQ-UHFFFAOYSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43806052
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
1-(azepan-1-yl)-2-(5-bromo-4-fluoro-2-methylanilino)ethanone
CID 103238791
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylanilino)ethanone
CID 107573726
3-amino-3-(5-bromo-2-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851410
1-(azepan-1-yl)-2-(3-bromo-2-methylanilino)ethanone
CID 103721440
3-[3-[[2-(azepan-1-yl)-2-oxoethyl]amino]-4-methylphenyl]-1,3-oxazolidin-2-one
CID 96824410
2-(5-bromo-2-methylanilino)-N,N-dimethylacetamide
CID 43806025

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone (CID 43806024) is 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone is Cc1ccc(Br)cc1NCC(=O)N1CCCC1.
What is the InChIKey of 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone?
The InChIKey is CFHHDXSNKCZWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-4-5-11(14)8-12(10)15-9-13(17)16-6-2-3-7-16/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone?
2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone has a molecular weight of 297.20 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylanilino)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).