3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one

C13H21NO2S — CID 46231875

IUPAC3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)14(8-9-15)7-6-11(16)12-5-4-10-17-12/h4-5,10,15H,6-9H2,1-3H3
InChIKeyANEPMDHTUYHHHH-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.41
Rot. Bonds6

About 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one

3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one (PubChem CID 46231875) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
PubChem CID46231875
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C)N(CCO)CCC(=O)c1cccs1
InChIInChI=1S/C13H21NO2S/c1-13(2,3)14(8-9-15)7-6-11(16)12-5-4-10-17-12/h4-5,10,15H,6-9H2,1-3H3
InChIKeyANEPMDHTUYHHHH-UHFFFAOYSA-N
XLogP2.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Propanone, 3-(1-pyrrolidinyl)-1-(2-thienyl)-
CID 224019
3-(Dimethylamino)-1-(2-thienyl)-1-propanone
CID 408257
3-(Dimethylamino)-1-(thiophen-2-yl)propan-1-one hydrochloride
CID 2876891
[1-(2-Hydroxyethyl)-3-piperidinyl](3-methyl-2-thienyl)methanone
CID 16190344
3-[Benzyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
CID 46231871
3-[2-Hydroxyethyl(propan-2-yl)amino]-1-thiophen-2-ylpropan-1-one
CID 46231872
3-[Bis(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one
CID 46231874
3-[2-Hydroxyethyl(methyl)amino]-1-thiophen-2-ylpropan-1-one
CID 46231876
1-(5-Bromothiophen-2-yl)-3-[butyl(2-hydroxyethyl)amino]propan-1-one
CID 46231947
1-(5-Chlorothiophen-2-yl)-3-[2-hydroxyethyl(propan-2-yl)amino]propan-1-one
CID 46232018
3-[Bis(2-hydroxyethyl)amino]-1-(5-chlorothiophen-2-yl)propan-1-one
CID 46232019
1-Butanone, 4-((2-hydroxyethyl)amino)-1-(2-thienyl)-
CID 3072334

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one (CID 46231875) is 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one is CC(C)(C)N(CCO)CCC(=O)c1cccs1.
What is the InChIKey of 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
The InChIKey is ANEPMDHTUYHHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(2,3)14(8-9-15)7-6-11(16)12-5-4-10-17-12/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one?
3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one has a molecular weight of 255.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2-hydroxyethyl)amino]-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 46231875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).