N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine

C13H24N2S — CID 80558853

IUPACN-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine
SMILESCCCCCC(C)(NCC)c1nc(C)cs1
InChIInChI=1S/C13H24N2S/c1-5-7-8-9-13(4,14-6-2)12-15-11(3)10-16-12/h10,14H,5-9H2,1-4H3
InChIKeyQUCPISWWIMJTES-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.86
Rot. Bonds7

About N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine

N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine (PubChem CID 80558853) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine.

Molecular Properties

Compound NameN-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine
PubChem CID80558853
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC NameN-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine
SMILESCCCCCC(C)(NCC)c1nc(C)cs1
InChIInChI=1S/C13H24N2S/c1-5-7-8-9-13(4,14-6-2)12-15-11(3)10-16-12/h10,14H,5-9H2,1-4H3
InChIKeyQUCPISWWIMJTES-UHFFFAOYSA-N
XLogP3.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine?
The IUPAC name of N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine (CID 80558853) is N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine.
What is the SMILES notation for N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine?
The canonical SMILES for N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine is CCCCCC(C)(NCC)c1nc(C)cs1.
What is the InChIKey of N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine?
The InChIKey is QUCPISWWIMJTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-7-8-9-13(4,14-6-2)12-15-11(3)10-16-12/h10,14H,5-9H2,1-4H3.
What are the key properties of N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine?
N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine has a molecular weight of 240.42 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)heptan-2-amine is sourced from PubChem (CID 80558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).