4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one

C13H16Br2N2O2 — CID 106184541

IUPAC4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
SMILESCCOc1c(Br)cc(CNC2CNC(=O)C2)cc1Br
InChIInChI=1S/C13H16Br2N2O2/c1-2-19-13-10(14)3-8(4-11(13)15)6-16-9-5-12(18)17-7-9/h3-4,9,16H,2,5-7H2,1H3,(H,17,18)
InChIKeyALGLDXMOHJFLTF-UHFFFAOYSA-N
MW392.09 g/mol
LogP2.59
Rot. Bonds5

About 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one

4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one (PubChem CID 106184541) has the molecular formula C13H16Br2N2O2 and a molecular weight of 392.09 g/mol. Its IUPAC name is 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
PubChem CID106184541
Molecular FormulaC13H16Br2N2O2
Molecular Weight392.09 g/mol
Exact Mass389.96
IUPAC Name4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one
SMILESCCOc1c(Br)cc(CNC2CNC(=O)C2)cc1Br
InChIInChI=1S/C13H16Br2N2O2/c1-2-19-13-10(14)3-8(4-11(13)15)6-16-9-5-12(18)17-7-9/h3-4,9,16H,2,5-7H2,1H3,(H,17,18)
InChIKeyALGLDXMOHJFLTF-UHFFFAOYSA-N
XLogP2.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.09
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3,5-dibromo-2-ethoxyphenyl)methylamino]piperidin-2-one
CID 63378552
4-[(3,5-dimethylphenyl)methylamino]pyrrolidin-2-one
CID 106183258
4-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62319975
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]oxan-3-amine
CID 55188959
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]piperidin-2-one
CID 62094486
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
4-[(4-fluoro-3-methylphenyl)methylamino]pyrrolidin-2-one
CID 106184275
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine
CID 43220867
4-[(2-methoxy-5-methylphenyl)methylamino]pyrrolidin-2-one
CID 114155202
4-[(5-fluoro-3-pyridinyl)methylamino]pyrrolidin-2-one
CID 106189605
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one?
The IUPAC name of 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one (CID 106184541) is 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one is CCOc1c(Br)cc(CNC2CNC(=O)C2)cc1Br.
What is the InChIKey of 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one?
The InChIKey is ALGLDXMOHJFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O2/c1-2-19-13-10(14)3-8(4-11(13)15)6-16-9-5-12(18)17-7-9/h3-4,9,16H,2,5-7H2,1H3,(H,17,18).
What are the key properties of 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one?
4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one has a molecular weight of 392.09 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dibromo-4-ethoxyphenyl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 106184541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).