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

C13H17BrN2 — CID 102815422

IUPAC3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)13-7-11(9-15)6-12(14)8-13/h6-8,10H,4-5H2,1-3H3
InChIKeyWASRXGAUENADNP-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.95
Rot. Bonds4

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

3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile (PubChem CID 102815422) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
PubChem CID102815422
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
SMILESCCCC(C)N(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)13-7-11(9-15)6-12(14)8-13/h6-8,10H,4-5H2,1-3H3
InChIKeyWASRXGAUENADNP-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971
5-bromo-N-methyl-N-pentan-2-ylpyridin-3-amine
CID 115657067
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
CID 102816302
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 102816943
3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 102815625
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 102817429
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
3-bromo-5-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 102817172
3-bromo-5-[methyl(3,3,3-trifluoropropyl)amino]benzonitrile
CID 102816684
3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
CID 102816098
3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
CID 102817579

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile (CID 102815422) is 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile is CCCC(C)N(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile?
The InChIKey is WASRXGAUENADNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-5-10(2)16(3)13-7-11(9-15)6-12(14)8-13/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile?
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile is sourced from PubChem (CID 102815422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).