4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile

C13H17BrN2S — CID 114902255

IUPAC4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
SMILESCSCCC(C)N(C)c1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2S/c1-10(6-7-17-3)16(2)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyMJEPDJXAQYIVPI-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.90
Rot. Bonds5

About 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile

4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile (PubChem CID 114902255) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
PubChem CID114902255
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile
SMILESCSCCC(C)N(C)c1cc(Br)ccc1C#N
InChIInChI=1S/C13H17BrN2S/c1-10(6-7-17-3)16(2)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyMJEPDJXAQYIVPI-UHFFFAOYSA-N
XLogP3.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile (CID 114902255) is 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile is CSCCC(C)N(C)c1cc(Br)ccc1C#N.
What is the InChIKey of 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile?
The InChIKey is MJEPDJXAQYIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-10(6-7-17-3)16(2)13-8-12(14)5-4-11(13)9-15/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile?
4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile has a molecular weight of 313.26 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl(4-methylsulfanylbutan-2-yl)amino]benzonitrile is sourced from PubChem (CID 114902255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).