1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine

C17H32N2S — CID 63405858

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H32N2S/c1-6-8-9-10-11-12-14(18-7-2)16-19-15(13-20-16)17(3,4)5/h13-14,18H,6-12H2,1-5H3
InChIKeyRKQWFAKOUXNBSX-UHFFFAOYSA-N
MW296.52 g/mol
LogP5.45
Rot. Bonds9

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine

1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine (PubChem CID 63405858) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine
PubChem CID63405858
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine
SMILESCCCCCCCC(NCC)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H32N2S/c1-6-8-9-10-11-12-14(18-7-2)16-19-15(13-20-16)17(3,4)5/h13-14,18H,6-12H2,1-5H3
InChIKeyRKQWFAKOUXNBSX-UHFFFAOYSA-N
XLogP5.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethylbutan-1-amine
CID 61331826
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-3-methoxy-3-methylbutan-1-amine
CID 106676094
N-ethyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)pentan-1-amine
CID 61331622
N-ethyl-1-(1,3-thiazol-2-yl)decan-1-amine
CID 114078531
N-ethyl-1-thiophen-2-ylundecan-1-amine
CID 55186605
N-methyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)octan-1-amine
CID 61330560
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyl-3-methoxy-2-methylpropan-1-amine
CID 116502423
N-ethyl-1-(thiadiazol-4-yl)heptan-1-amine
CID 105126169
N-[(4-tert-butyl-1,3-thiazol-2-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106531768
1-(4-tert-butyl-1,3-thiazol-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 63405438
1-(3-chlorothiophen-2-yl)-N-ethylundecan-1-amine
CID 115846003
1-(5-bromothiophen-3-yl)-N-ethylhexan-1-amine
CID 105129603

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine (CID 63405858) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine is CCCCCCCC(NCC)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine?
The InChIKey is RKQWFAKOUXNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-6-8-9-10-11-12-14(18-7-2)16-19-15(13-20-16)17(3,4)5/h13-14,18H,6-12H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine?
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine has a molecular weight of 296.52 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine is sourced from PubChem (CID 63405858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).