2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine

C16H21IN2S — CID 105015883

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1nc(C(C)(C)C)cs1)c1ccccc1I
InChIInChI=1S/C16H21IN2S/c1-16(2,3)14-10-20-15(19-14)9-13(18-4)11-7-5-6-8-12(11)17/h5-8,10,13,18H,9H2,1-4H3
InChIKeyNHWHPJDRUMQVOU-UHFFFAOYSA-N
MW400.33 g/mol
LogP4.55
Rot. Bonds4

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine (PubChem CID 105015883) has the molecular formula C16H21IN2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine
PubChem CID105015883
Molecular FormulaC16H21IN2S
Molecular Weight400.33 g/mol
Exact Mass400.05
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine
SMILESCNC(Cc1nc(C(C)(C)C)cs1)c1ccccc1I
InChIInChI=1S/C16H21IN2S/c1-16(2,3)14-10-20-15(19-14)9-13(18-4)11-7-5-6-8-12(11)17/h5-8,10,13,18H,9H2,1-4H3
InChIKeyNHWHPJDRUMQVOU-UHFFFAOYSA-N
XLogP4.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methyl-1-(2-methylphenyl)ethanamine
CID 79820357
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 105015930
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946408
[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-chlorophenyl)ethyl]hydrazine
CID 105210972
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-methyl-3-phenoxypropan-2-amine
CID 79825542
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-ethylfuran-2-yl)-N-methylethanamine
CID 105016055
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methyl-1-(5-methyl-3-pyridinyl)ethanamine
CID 105169633
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-ethylphenyl)ethanol
CID 79820321
[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-chlorofuran-3-yl)ethyl]hydrazine
CID 106694611
N-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 62797395
[1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenylpropan-2-yl]hydrazine
CID 105195130
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-phenoxypropan-2-amine
CID 79819973

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine (CID 105015883) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine is CNC(Cc1nc(C(C)(C)C)cs1)c1ccccc1I.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine?
The InChIKey is NHWHPJDRUMQVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN2S/c1-16(2,3)14-10-20-15(19-14)9-13(18-4)11-7-5-6-8-12(11)17/h5-8,10,13,18H,9H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine?
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine has a molecular weight of 400.33 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(2-iodophenyl)-N-methylethanamine is sourced from PubChem (CID 105015883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).