2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile

C10H13BrN2S — CID 116946358

IUPAC2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(N)c1cc(Br)cs1
InChIInChI=1S/C10H13BrN2S/c1-6(2)8(4-12)10(13)9-3-7(11)5-14-9/h3,5-6,8,10H,13H2,1-2H3
InChIKeyGWQKIPJQTVHOHK-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.31
Rot. Bonds3

About 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile

2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile (PubChem CID 116946358) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
PubChem CID116946358
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)C(N)c1cc(Br)cs1
InChIInChI=1S/C10H13BrN2S/c1-6(2)8(4-12)10(13)9-3-7(11)5-14-9/h3,5-6,8,10H,13H2,1-2H3
InChIKeyGWQKIPJQTVHOHK-UHFFFAOYSA-N
XLogP3.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
2-amino-1-(4-bromothiophen-2-yl)-3-methylbutan-1-ol
CID 21152201
(1S)-1-(4-bromothiophen-2-yl)ethanamine;hydrochloride
CID 155903190
2-[amino-(5-bromo-2-methylphenyl)methyl]-3-methylbutanenitrile
CID 116946388
methyl 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanoate
CID 116946092
2,3-diamino-3-(4-bromothiophen-2-yl)propan-1-ol
CID 116942398
1-(4-bromothiophen-2-yl)ethanol
CID 12792392
[1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]hydrazine
CID 105222605
(1R,2S)-1-(4-bromothiophen-2-yl)-2-cyclopropylethane-1,2-diamine
CID 131000476
ethyl (3R)-3-amino-3-(4-bromothiophen-2-yl)-2-fluoropropanoate;hydrochloride
CID 171245711
(1S)-2-methyl-1-(4-methylthiophen-2-yl)propan-1-amine
CID 55293617

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile (CID 116946358) is 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile is CC(C)C(C#N)C(N)c1cc(Br)cs1.
What is the InChIKey of 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile?
The InChIKey is GWQKIPJQTVHOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-6(2)8(4-12)10(13)9-3-7(11)5-14-9/h3,5-6,8,10H,13H2,1-2H3.
What are the key properties of 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile?
2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile has a molecular weight of 273.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(4-bromothiophen-2-yl)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116946358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).