2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone

C13H16Br2N2O — CID 113255289

IUPAC2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(Br)c(Br)c1)N1CCCC1
InChIInChI=1S/C13H16Br2N2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2
InChIKeyAXDOZBMFUKFYHF-UHFFFAOYSA-N
MW376.09 g/mol
LogP2.92
Rot. Bonds4

About 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 113255289) has the molecular formula C13H16Br2N2O and a molecular weight of 376.09 g/mol. Its IUPAC name is 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID113255289
Molecular FormulaC13H16Br2N2O
Molecular Weight376.09 g/mol
Exact Mass373.96
IUPAC Name2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1ccc(Br)c(Br)c1)N1CCCC1
InChIInChI=1S/C13H16Br2N2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2
InChIKeyAXDOZBMFUKFYHF-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.09
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-1-piperidin-1-ylethanone
CID 107685980
1-(azepan-1-yl)-2-[[3-(hydroxymethyl)phenyl]methylamino]ethanone
CID 107230604
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581308
1-pyrrolidin-1-yl-2-[(3,4,5-trifluorophenyl)methylamino]ethanone
CID 112689137
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylamino]ethanone
CID 28575460
2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 102837298
2-[[3-(methoxymethyl)phenyl]methylamino]-1-pyrrolidin-1-ylethanone
CID 54896178
2-[(4-methyl-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115581331
2-fluoro-5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzonitrile
CID 107880413
2-[(4-methylsulfonylphenyl)methylamino]-1-piperidin-1-ylethanone
CID 61066727

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone (CID 113255289) is 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1ccc(Br)c(Br)c1)N1CCCC1.
What is the InChIKey of 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is AXDOZBMFUKFYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O/c14-11-4-3-10(7-12(11)15)8-16-9-13(18)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6,8-9H2.
What are the key properties of 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 376.09 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 113255289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).