2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone

C11H14Br2N2OS — CID 102837298

IUPAC2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1cc(Br)c(Br)s1)N1CCCC1
InChIInChI=1S/C11H14Br2N2OS/c12-9-5-8(17-11(9)13)6-14-7-10(16)15-3-1-2-4-15/h5,14H,1-4,6-7H2
InChIKeyBNXGJXFIJPXWRU-UHFFFAOYSA-N
MW382.12 g/mol
LogP2.99
Rot. Bonds4

About 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone

2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 102837298) has the molecular formula C11H14Br2N2OS and a molecular weight of 382.12 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID102837298
Molecular FormulaC11H14Br2N2OS
Molecular Weight382.12 g/mol
Exact Mass379.92
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCc1cc(Br)c(Br)s1)N1CCCC1
InChIInChI=1S/C11H14Br2N2OS/c12-9-5-8(17-11(9)13)6-14-7-10(16)15-3-1-2-4-15/h5,14H,1-4,6-7H2
InChIKeyBNXGJXFIJPXWRU-UHFFFAOYSA-N
XLogP2.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.12
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)-1-piperidin-1-ylethanone
CID 61206877
2-[(3,4-dibromophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 113255289
2-[(4-bromo-3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103581539
1-pyrrolidin-1-yl-2-(1,3-thiazol-5-ylmethylamino)ethanone
CID 115732052
2-[(5-bromofuran-2-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 115745353
5-[[(2-oxo-2-piperidin-1-ylethyl)amino]methyl]thiophene-2-carbonitrile
CID 115675572
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
1-piperidin-1-yl-2-(1,3-thiazol-4-ylmethylamino)ethanone
CID 115590354
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
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-pyrrolidin-1-ylethanone
CID 113242919
1-[[(4,5-dibromothiophen-2-yl)methylamino]methyl]cycloheptan-1-ol
CID 102836156

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone (CID 102837298) is 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone is O=C(CNCc1cc(Br)c(Br)s1)N1CCCC1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is BNXGJXFIJPXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2N2OS/c12-9-5-8(17-11(9)13)6-14-7-10(16)15-3-1-2-4-15/h5,14H,1-4,6-7H2.
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone?
2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 382.12 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 102837298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).