2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine

C13H21BrN2O2S — CID 103531970

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
SMILESCOC1CN(C(CN)c2cc(Br)c(C)s2)CC1OC
InChIInChI=1S/C13H21BrN2O2S/c1-8-9(14)4-13(19-8)10(5-15)16-6-11(17-2)12(7-16)18-3/h4,10-12H,5-7,15H2,1-3H3
InChIKeyQZHXYSZFSZNJFZ-UHFFFAOYSA-N
MW349.29 g/mol
LogP2.16
Rot. Bonds5

About 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine

2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine (PubChem CID 103531970) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
PubChem CID103531970
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
SMILESCOC1CN(C(CN)c2cc(Br)c(C)s2)CC1OC
InChIInChI=1S/C13H21BrN2O2S/c1-8-9(14)4-13(19-8)10(5-15)16-6-11(17-2)12(7-16)18-3/h4,10-12H,5-7,15H2,1-3H3
InChIKeyQZHXYSZFSZNJFZ-UHFFFAOYSA-N
XLogP2.16
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
2-(4-bromo-2-fluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531943
2-(4,5-dibromothiophen-2-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanamine
CID 102840044
2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531005
2-(4-bromo-5-methylthiophen-2-yl)-2-methoxyethanamine
CID 102845248
2-(4-bromo-5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 102839177
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839817
2-(4-bromo-5-methylthiophen-2-yl)-2-(2,3-dimethylpiperidin-1-yl)ethanamine
CID 102839059
2-(2,4-difluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531886
2-(3,4-dimethoxypyrrolidin-1-yl)-2-(5-methylfuran-2-yl)ethanamine
CID 103531012
2-(4-butan-2-ylpiperazin-1-yl)-2-(4,5-dibromothiophen-2-yl)ethanamine
CID 102839099
2-(3-chloro-5-fluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531787

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine (CID 103531970) is 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine is COC1CN(C(CN)c2cc(Br)c(C)s2)CC1OC.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The InChIKey is QZHXYSZFSZNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-8-9(14)4-13(19-8)10(5-15)16-6-11(17-2)12(7-16)18-3/h4,10-12H,5-7,15H2,1-3H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine has a molecular weight of 349.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 103531970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).