3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol

C16H24N2OS — CID 103787462

IUPAC3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H24N2OS/c1-3-6-13(9-10-19)11-17-12(2)16-18-14-7-4-5-8-15(14)20-16/h4-5,7-8,12-13,17,19H,3,6,9-11H2,1-2H3
InChIKeyWDZLIWSODBIFRP-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.75
Rot. Bonds8

About 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol

3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol (PubChem CID 103787462) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol
PubChem CID103787462
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)c1nc2ccccc2s1
InChIInChI=1S/C16H24N2OS/c1-3-6-13(9-10-19)11-17-12(2)16-18-14-7-4-5-8-15(14)20-16/h4-5,7-8,12-13,17,19H,3,6,9-11H2,1-2H3
InChIKeyWDZLIWSODBIFRP-UHFFFAOYSA-N
XLogP3.75
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-ethylhexan-1-amine
CID 43078478
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488
3-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-1-ol
CID 115723090
2-[1-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]cyclopropyl]ethanol
CID 114750790
2-[1-[2-(2-hydroxyethyl)pentylamino]ethyl]benzene-1,3-diol
CID 106114744
2-[1-(1,3-benzothiazol-2-yl)ethylamino]-N-propylacetamide
CID 43402097
3-[1-(1,3-benzothiazol-2-yl)ethylamino]-2,2-difluoropropan-1-ol
CID 113463348
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-[1-(1,3-benzothiazol-2-yl)ethylamino]-N,N-dimethylacetamide
CID 43215005
1-(1,3-benzothiazol-2-yl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270126
1-(1,3-benzothiazol-2-yl)-N-[2-(2-methylpropoxy)ethyl]ethanamine
CID 115713749

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol (CID 103787462) is 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol is CCCC(CCO)CNC(C)c1nc2ccccc2s1.
What is the InChIKey of 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol?
The InChIKey is WDZLIWSODBIFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-6-13(9-10-19)11-17-12(2)16-18-14-7-4-5-8-15(14)20-16/h4-5,7-8,12-13,17,19H,3,6,9-11H2,1-2H3.
What are the key properties of 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol?
3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol has a molecular weight of 292.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzothiazol-2-yl)ethylamino]methyl]hexan-1-ol is sourced from PubChem (CID 103787462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).