2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone

C16H26BrNOS — CID 107870487

IUPAC2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
SMILESCC(C)CCN(CCC(C)C)CC(=O)c1sccc1Br
InChIInChI=1S/C16H26BrNOS/c1-12(2)5-8-18(9-6-13(3)4)11-15(19)16-14(17)7-10-20-16/h7,10,12-13H,5-6,8-9,11H2,1-4H3
InChIKeyHKFMQNYEPRHGIW-UHFFFAOYSA-N
MW360.36 g/mol
LogP5.09
Rot. Bonds9

About 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone

2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone (PubChem CID 107870487) has the molecular formula C16H26BrNOS and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
PubChem CID107870487
Molecular FormulaC16H26BrNOS
Molecular Weight360.36 g/mol
Exact Mass359.09
IUPAC Name2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
SMILESCC(C)CCN(CCC(C)C)CC(=O)c1sccc1Br
InChIInChI=1S/C16H26BrNOS/c1-12(2)5-8-18(9-6-13(3)4)11-15(19)16-14(17)7-10-20-16/h7,10,12-13H,5-6,8-9,11H2,1-4H3
InChIKeyHKFMQNYEPRHGIW-UHFFFAOYSA-N
XLogP5.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.36
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-[cyclopropyl(3-methylbutyl)amino]ethanone
CID 78974133
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999884
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 55170555
3-bromo-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60778340
1-(3-bromothiophen-2-yl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 61452201
3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 116576847
2-[bis(3-methylbutyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 107870506
1-(3-bromothiophen-2-yl)-2-[ethyl(pyridin-4-ylmethyl)amino]ethanone
CID 62052106
3-[[2-(3-bromothiophen-2-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 62052324
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
2-[bis(3-methylbutyl)amino]-1-(5-chlorothiophen-2-yl)ethanone
CID 107870518

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone (CID 107870487) is 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone is CC(C)CCN(CCC(C)C)CC(=O)c1sccc1Br.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone?
The InChIKey is HKFMQNYEPRHGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNOS/c1-12(2)5-8-18(9-6-13(3)4)11-15(19)16-14(17)7-10-20-16/h7,10,12-13H,5-6,8-9,11H2,1-4H3.
What are the key properties of 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone?
2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone has a molecular weight of 360.36 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 107870487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).