N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine

C13H19BrN2S — CID 82690392

IUPACN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C13H19BrN2S/c1-16-6-5-9(8-16)15-11-3-2-4-12-10(11)7-13(14)17-12/h7,9,11,15H,2-6,8H2,1H3
InChIKeyQGIJKPAAWFUIMG-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.18
Rot. Bonds2

About N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine

N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine (PubChem CID 82690392) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
PubChem CID82690392
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC NameN-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NC2CCCc3sc(Br)cc32)C1
InChIInChI=1S/C13H19BrN2S/c1-16-6-5-9(8-16)15-11-3-2-4-12-10(11)7-13(14)17-12/h7,9,11,15H,2-6,8H2,1H3
InChIKeyQGIJKPAAWFUIMG-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The IUPAC name of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine (CID 82690392) is N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine is CN1CCC(NC2CCCc3sc(Br)cc32)C1.
What is the InChIKey of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The InChIKey is QGIJKPAAWFUIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-16-6-5-9(8-16)15-11-3-2-4-12-10(11)7-13(14)17-12/h7,9,11,15H,2-6,8H2,1H3.
What are the key properties of N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine has a molecular weight of 315.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 82690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).