1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine

C13H21BrN2S — CID 102844581

IUPAC1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCCN1CCC(CNC)C1c1cc(Br)c(C)s1
InChIInChI=1S/C13H21BrN2S/c1-4-16-6-5-10(8-15-3)13(16)12-7-11(14)9(2)17-12/h7,10,13,15H,4-6,8H2,1-3H3
InChIKeyVQSVDMPCHBRMNQ-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.42
Rot. Bonds4

About 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine

1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 102844581) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
PubChem CID102844581
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
SMILESCCN1CCC(CNC)C1c1cc(Br)c(C)s1
InChIInChI=1S/C13H21BrN2S/c1-4-16-6-5-10(8-15-3)13(16)12-7-11(14)9(2)17-12/h7,10,13,15H,4-6,8H2,1-3H3
InChIKeyVQSVDMPCHBRMNQ-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-5-methylthiophen-2-yl)cyclopropyl]-N-methylmethanamine
CID 102844339
1-[2-(3-bromo-4-methylphenyl)-1-ethylazepan-3-yl]-N-methylmethanamine
CID 105411489
1-[2-(4-bromo-2-nitrophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114385767
1-[1-ethyl-2-(2-methylquinolin-6-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 105379565
1-[2-(4-chloro-2-fluorophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114866587
1-[2-(3-chloro-5-fluorophenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 114454757
1-[1-ethyl-2-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 113329210
1-[2-(2-chloro-6-methoxyphenyl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine
CID 104818684
N-[[3-(4-bromo-5-methylthiophen-2-yl)-4-methylmorpholin-2-yl]methyl]cyclopropanamine
CID 102844603
[2-(4-bromo-5-methylthiophen-2-yl)-1-cyclopropylpiperidin-3-yl]methanamine
CID 102844551
[2-(4-bromo-5-methylthiophen-2-yl)-1-propan-2-ylpiperidin-3-yl]methanamine
CID 102844546
5-amino-6-(4-bromo-5-methylthiophen-2-yl)-1-propylpiperidin-2-one
CID 102844670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine (CID 102844581) is 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine is CCN1CCC(CNC)C1c1cc(Br)c(C)s1.
What is the InChIKey of 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is VQSVDMPCHBRMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-4-16-6-5-10(8-15-3)13(16)12-7-11(14)9(2)17-12/h7,10,13,15H,4-6,8H2,1-3H3.
What are the key properties of 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine?
1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 317.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-5-methylthiophen-2-yl)-1-ethylpyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 102844581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).