3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

C13H19BrN2S — CID 115234386

IUPAC3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H19BrN2S/c1-12(2,7-15)8-16-9-13(3,4)11-5-10(14)6-17-11/h5-6,16H,8-9H2,1-4H3
InChIKeyRTKUIDXHBLJBPK-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.93
Rot. Bonds5

About 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile

3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (PubChem CID 115234386) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
PubChem CID115234386
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)CNCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H19BrN2S/c1-12(2,7-15)8-16-9-13(3,4)11-5-10(14)6-17-11/h5-6,16H,8-9H2,1-4H3
InChIKeyRTKUIDXHBLJBPK-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
2-(4-bromothiophen-2-yl)-2-methylpropanenitrile
CID 83711404
4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
CID 115212607
2-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133068
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203523
2-(4-bromothiophen-2-yl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210070
3-[(3,4-dibromophenyl)methylamino]-2,2-dimethylpropanenitrile
CID 104587331
3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135077
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172
[3-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]oxetan-3-yl]methanol
CID 115249158
4-bromo-2-tert-butylthiophene
CID 20594406
4-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]cyclohexane-1,4-diamine
CID 115149941

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile (CID 115234386) is 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is CC(C)(C#N)CNCC(C)(C)c1cc(Br)cs1.
What is the InChIKey of 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is RTKUIDXHBLJBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-12(2,7-15)8-16-9-13(3,4)11-5-10(14)6-17-11/h5-6,16H,8-9H2,1-4H3.
What are the key properties of 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile?
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 315.28 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115234386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).