3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile

C12H17BrN2S — CID 115234328

IUPAC3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCN(CCc1cc(Br)cs1)CC(C)(C)C#N
InChIInChI=1S/C12H17BrN2S/c1-12(2,8-14)9-15(3)5-4-11-6-10(13)7-16-11/h6-7H,4-5,9H2,1-3H3
InChIKeyHSPOKAIEIQTKIX-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.53
Rot. Bonds5

About 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile

3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile (PubChem CID 115234328) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile
PubChem CID115234328
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile
SMILESCN(CCc1cc(Br)cs1)CC(C)(C)C#N
InChIInChI=1S/C12H17BrN2S/c1-12(2,8-14)9-15(3)5-4-11-6-10(13)7-16-11/h6-7H,4-5,9H2,1-3H3
InChIKeyHSPOKAIEIQTKIX-UHFFFAOYSA-N
XLogP3.53
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[2-(4-bromothiophen-2-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136279
N'-[2-(4-bromothiophen-2-yl)ethyl]-2-ethyl-N'-methylpropane-1,3-diamine
CID 115251744
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-ol
CID 115239944
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine
CID 115210042
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240280
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 115209426
2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572
N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-morpholin-2-ylethanamine
CID 115239287
2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
CID 115238495

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile (CID 115234328) is 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile is CN(CCc1cc(Br)cs1)CC(C)(C)C#N.
What is the InChIKey of 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is HSPOKAIEIQTKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-12(2,8-14)9-15(3)5-4-11-6-10(13)7-16-11/h6-7H,4-5,9H2,1-3H3.
What are the key properties of 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile?
3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 301.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromothiophen-2-yl)ethyl-methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).