N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine

C13H24N2OS — CID 116727895

IUPACN-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(C(OCC)C(C)(C)C)n1
InChIInChI=1S/C13H24N2OS/c1-6-14-8-10-9-17-12(15-10)11(16-7-2)13(3,4)5/h9,11,14H,6-8H2,1-5H3
InChIKeyKGURQASMQUMMKK-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.38
Rot. Bonds6

About N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine

N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 116727895) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID116727895
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCNCc1csc(C(OCC)C(C)(C)C)n1
InChIInChI=1S/C13H24N2OS/c1-6-14-8-10-9-17-12(15-10)11(16-7-2)13(3,4)5/h9,11,14H,6-8H2,1-5H3
InChIKeyKGURQASMQUMMKK-UHFFFAOYSA-N
XLogP3.38
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 116727895) is N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine is CCNCc1csc(C(OCC)C(C)(C)C)n1.
What is the InChIKey of N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is KGURQASMQUMMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-6-14-8-10-9-17-12(15-10)11(16-7-2)13(3,4)5/h9,11,14H,6-8H2,1-5H3.
What are the key properties of N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine?
N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 256.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-ethoxy-2,2-dimethylpropyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 116727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).