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

C13H19IN2S — CID 82690321

IUPACN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NC2CCCc3sc(I)cc32)C1
InChIInChI=1S/C13H19IN2S/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
InChIKeyXBDRUSBPJVWOFN-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.02
Rot. Bonds2

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

N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine (PubChem CID 82690321) has the molecular formula C13H19IN2S and a molecular weight of 362.28 g/mol. Its IUPAC name is N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
PubChem CID82690321
Molecular FormulaC13H19IN2S
Molecular Weight362.28 g/mol
Exact Mass362.03
IUPAC NameN-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine
SMILESCN1CCC(NC2CCCc3sc(I)cc32)C1
InChIInChI=1S/C13H19IN2S/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
InChIKeyXBDRUSBPJVWOFN-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The IUPAC name of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine (CID 82690321) is N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine is CN1CCC(NC2CCCc3sc(I)cc32)C1.
What is the InChIKey of N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
The InChIKey is XBDRUSBPJVWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2S/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-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine?
N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine has a molecular weight of 362.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 82690321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).