3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile

C11H13BrN2S — CID 102817172

IUPAC3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H13BrN2S/c1-14(3-4-15-2)11-6-9(8-13)5-10(12)7-11/h5-7H,3-4H2,1-2H3
InChIKeyUQXOECPGNIJSFA-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.12
Rot. Bonds4

About 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile

3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile (PubChem CID 102817172) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
PubChem CID102817172
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
SMILESCSCCN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H13BrN2S/c1-14(3-4-15-2)11-6-9(8-13)5-10(12)7-11/h5-7H,3-4H2,1-2H3
InChIKeyUQXOECPGNIJSFA-UHFFFAOYSA-N
XLogP3.12
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 102816943
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
3-bromo-5-[methyl(pyridin-2-ylmethyl)amino]benzonitrile
CID 102815403
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 102817579
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
3-fluoro-4-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 112698470
3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
CID 107735221
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile (CID 102817172) is 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile is CSCCN(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
The InChIKey is UQXOECPGNIJSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-14(3-4-15-2)11-6-9(8-13)5-10(12)7-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile?
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile has a molecular weight of 285.21 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile is sourced from PubChem (CID 102817172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).