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

C17H32N2S — CID 80558828

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine
SMILESCCCCCC(C)(NC(C)C)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H32N2S/c1-8-9-10-11-17(7,19-13(2)3)15-18-14(12-20-15)16(4,5)6/h12-13,19H,8-11H2,1-7H3
InChIKeyGISSSFNHCZCITE-UHFFFAOYSA-N
MW296.52 g/mol
LogP5.23
Rot. Bonds7

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

2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine (PubChem CID 80558828) has the molecular formula C17H32N2S and a molecular weight of 296.52 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine
PubChem CID80558828
Molecular FormulaC17H32N2S
Molecular Weight296.52 g/mol
Exact Mass296.23
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine
SMILESCCCCCC(C)(NC(C)C)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C17H32N2S/c1-8-9-10-11-17(7,19-13(2)3)15-18-14(12-20-15)16(4,5)6/h12-13,19H,8-11H2,1-7H3
InChIKeyGISSSFNHCZCITE-UHFFFAOYSA-N
XLogP5.23
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 55.23
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

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-methoxy-N-propan-2-ylpropan-2-amine
CID 62534931
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)heptan-2-yl]cyclopropanamine
CID 80558537
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methylpentan-2-amine
CID 61332734
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-methylbutan-2-amine
CID 61332933
N-methyl-2-(4-methyl-1,3-thiazol-2-yl)octan-2-amine
CID 61331516
N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine
CID 80558853
N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)octan-2-amine
CID 61330206
2-(4-tert-butyl-1,3-thiazol-2-yl)-3-methylpentan-2-amine
CID 61332465
4-(4-tert-butyl-1,3-thiazol-2-yl)-N,2,6-trimethylheptan-4-amine
CID 114868550
3-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-3-amine
CID 63952060
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-ethyloctan-1-amine
CID 63405858
1-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopentyl-N-ethylethanamine
CID 62634123

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine (CID 80558828) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine is CCCCCC(C)(NC(C)C)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine?
The InChIKey is GISSSFNHCZCITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2S/c1-8-9-10-11-17(7,19-13(2)3)15-18-14(12-20-15)16(4,5)6/h12-13,19H,8-11H2,1-7H3.
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine?
2-(4-tert-butyl-1,3-thiazol-2-yl)-N-propan-2-ylheptan-2-amine has a molecular weight of 296.52 g/mol, XLogP of 5.23, 7 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)-N-propan-2-ylheptan-2-amine is sourced from PubChem (CID 80558828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).