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

C14H22INS — CID 82686173

IUPAC2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)CC(C)NC1CCCc2sc(I)cc21
InChIInChI=1S/C14H22INS/c1-9(2)7-10(3)16-12-5-4-6-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyKDSDNVWTILIAGD-UHFFFAOYSA-N
MW363.31 g/mol
LogP4.75
Rot. Bonds4

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

2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686173) has the molecular formula C14H22INS and a molecular weight of 363.31 g/mol. Its IUPAC name is 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686173
Molecular FormulaC14H22INS
Molecular Weight363.31 g/mol
Exact Mass363.05
IUPAC Name2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(C)CC(C)NC1CCCc2sc(I)cc21
InChIInChI=1S/C14H22INS/c1-9(2)7-10(3)16-12-5-4-6-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3
InChIKeyKDSDNVWTILIAGD-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686173) is 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(C)CC(C)NC1CCCc2sc(I)cc21.
What is the InChIKey of 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is KDSDNVWTILIAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INS/c1-9(2)7-10(3)16-12-5-4-6-13-11(12)8-14(15)17-13/h8-10,12,16H,4-7H2,1-3H3.
What are the key properties of 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 363.31 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(4-methylpentan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).