3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile

C10H13BrN2S — CID 115233901

IUPAC3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile
SMILESCN(CC(C)(C)C#N)c1ccc(Br)s1
InChIInChI=1S/C10H13BrN2S/c1-10(2,6-12)7-13(3)9-5-4-8(11)14-9/h4-5H,7H2,1-3H3
InChIKeyONLSYXBBUNGOOP-UHFFFAOYSA-N
MW273.20 g/mol
LogP3.50
Rot. Bonds3

About 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile

3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile (PubChem CID 115233901) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile
PubChem CID115233901
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile
SMILESCN(CC(C)(C)C#N)c1ccc(Br)s1
InChIInChI=1S/C10H13BrN2S/c1-10(2,6-12)7-13(3)9-5-4-8(11)14-9/h4-5H,7H2,1-3H3
InChIKeyONLSYXBBUNGOOP-UHFFFAOYSA-N
XLogP3.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropan-2-ol
CID 115136851
[(5-bromothiophen-2-yl)-methylamino]methanol
CID 115228803
N'-(5-bromothiophen-2-yl)-N'-methylbutane-1,4-diamine
CID 115201088
N-(5-bromothiophen-2-yl)-3-cyano-N-methylpropanamide
CID 115173629
N-[[1-(aminomethyl)cyclobutyl]methyl]-5-bromo-N-methylthiophen-2-amine
CID 115245691
N-[(3-aminocyclobutyl)methyl]-5-bromo-N-methylthiophen-2-amine
CID 115213922
3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910407
3-amino-N-(5-bromothiophen-2-yl)-N,3-dimethylbutanamide
CID 115154895
4-amino-1-[(5-bromothiophen-2-yl)-methylamino]butan-2-ol
CID 117039087
2-[[6-[(5-bromothiophen-2-yl)-methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264820
4-[(5-bromothiophen-2-yl)-methylamino]-2-methylbutanoic acid
CID 115220620
2-[[6-[(5-bromothiophen-2-yl)-methylamino]-2-methylpyrimidin-4-yl]amino]acetonitrile
CID 115266792

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile (CID 115233901) is 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile is CN(CC(C)(C)C#N)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile?
The InChIKey is ONLSYXBBUNGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-10(2,6-12)7-13(3)9-5-4-8(11)14-9/h4-5H,7H2,1-3H3.
What are the key properties of 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile?
3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile has a molecular weight of 273.20 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)-methylamino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 115233901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).