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

C17H27IN2S — CID 82012027

IUPAC1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
SMILESCC(C)(C)N1CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C17H27IN2S/c1-17(2,3)20-9-7-12(8-10-20)19-14-5-4-6-15-13(14)11-16(18)21-15/h11-12,14,19H,4-10H2,1-3H3
InChIKeyGLVMJKYMVKOKEF-UHFFFAOYSA-N
MW418.39 g/mol
LogP4.58
Rot. Bonds2

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

1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine (PubChem CID 82012027) has the molecular formula C17H27IN2S and a molecular weight of 418.39 g/mol. Its IUPAC name is 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
PubChem CID82012027
Molecular FormulaC17H27IN2S
Molecular Weight418.39 g/mol
Exact Mass418.09
IUPAC Name1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine
SMILESCC(C)(C)N1CCC(NC2CCCc3sc(I)cc32)CC1
InChIInChI=1S/C17H27IN2S/c1-17(2,3)20-9-7-12(8-10-20)19-14-5-4-6-15-13(14)11-16(18)21-15/h11-12,14,19H,4-10H2,1-3H3
InChIKeyGLVMJKYMVKOKEF-UHFFFAOYSA-N
XLogP4.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 54.58
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 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine?
The IUPAC name of 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine (CID 82012027) is 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine is CC(C)(C)N1CCC(NC2CCCc3sc(I)cc32)CC1.
What is the InChIKey of 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine?
The InChIKey is GLVMJKYMVKOKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IN2S/c1-17(2,3)20-9-7-12(8-10-20)19-14-5-4-6-15-13(14)11-16(18)21-15/h11-12,14,19H,4-10H2,1-3H3.
What are the key properties of 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine?
1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine has a molecular weight of 418.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(2-iodo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)piperidin-4-amine is sourced from PubChem (CID 82012027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).