2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H25IN2S — CID 82011358

IUPAC2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN1C2CCC1CC(CNC1CCCc3sc(I)cc31)C2
InChIInChI=1S/C17H25IN2S/c1-20-12-5-6-13(20)8-11(7-12)10-19-15-3-2-4-16-14(15)9-17(18)21-16/h9,11-13,15,19H,2-8,10H2,1H3
InChIKeyIVVKFJDWUYSFKU-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.19
Rot. Bonds3

About 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82011358) has the molecular formula C17H25IN2S and a molecular weight of 416.37 g/mol. Its IUPAC name is 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82011358
Molecular FormulaC17H25IN2S
Molecular Weight416.37 g/mol
Exact Mass416.08
IUPAC Name2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCN1C2CCC1CC(CNC1CCCc3sc(I)cc31)C2
InChIInChI=1S/C17H25IN2S/c1-20-12-5-6-13(20)8-11(7-12)10-19-15-3-2-4-16-14(15)9-17(18)21-16/h9,11-13,15,19H,2-8,10H2,1H3
InChIKeyIVVKFJDWUYSFKU-UHFFFAOYSA-N
XLogP4.19
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.19
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 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82011358) is 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CN1C2CCC1CC(CNC1CCCc3sc(I)cc31)C2.
What is the InChIKey of 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IVVKFJDWUYSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN2S/c1-20-12-5-6-13(20)8-11(7-12)10-19-15-3-2-4-16-14(15)9-17(18)21-16/h9,11-13,15,19H,2-8,10H2,1H3.
What are the key properties of 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 416.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82011358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).