N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine

C17H26N2S — CID 43078478

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-4-6-9-14(5-2)12-18-13(3)17-19-15-10-7-8-11-16(15)20-17/h7-8,10-11,13-14,18H,4-6,9,12H2,1-3H3
InChIKeyZEZCFWGQGULAJF-UHFFFAOYSA-N
MW290.48 g/mol
LogP5.16
Rot. Bonds8

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine (PubChem CID 43078478) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine
PubChem CID43078478
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNC(C)c1nc2ccccc2s1
InChIInChI=1S/C17H26N2S/c1-4-6-9-14(5-2)12-18-13(3)17-19-15-10-7-8-11-16(15)20-17/h7-8,10-11,13-14,18H,4-6,9,12H2,1-3H3
InChIKeyZEZCFWGQGULAJF-UHFFFAOYSA-N
XLogP5.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol
CID 103787462
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488
N-(2-ethylhexyl)-1,3-benzothiazol-2-amine
CID 103603194
3-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-1-ol
CID 115723090
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 43179013
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
2-ethyl-N-[(1R)-1-pyridin-2-ylethyl]hexan-1-amine
CID 81407759
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methylsulfinylpropan-1-amine
CID 113261728
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrazol-1-ylpropan-1-amine
CID 115708583
2-ethyl-N-[(1R)-1-(2-methylphenyl)ethyl]hexan-1-amine
CID 81374760

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine (CID 43078478) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine is CCCCC(CC)CNC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine?
The InChIKey is ZEZCFWGQGULAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-4-6-9-14(5-2)12-18-13(3)17-19-15-10-7-8-11-16(15)20-17/h7-8,10-11,13-14,18H,4-6,9,12H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine has a molecular weight of 290.48 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine is sourced from PubChem (CID 43078478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).