3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile

C13H17BrN2 — CID 82798373

IUPAC3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2/c1-4-10(2)9-16(3)13-6-5-11(8-15)7-12(13)14/h5-7,10H,4,9H2,1-3H3
InChIKeyISKZPIUNMBCOGW-UHFFFAOYSA-N
MW281.20 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile

3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile (PubChem CID 82798373) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
PubChem CID82798373
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile
SMILESCCC(C)CN(C)c1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2/c1-4-10(2)9-16(3)13-6-5-11(8-15)7-12(13)14/h5-7,10H,4,9H2,1-3H3
InChIKeyISKZPIUNMBCOGW-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941
4-acetyl-3-[methyl(2-methylbutyl)amino]benzonitrile
CID 113372764
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
4-[2-aminoethyl(methyl)amino]-3-bromobenzonitrile
CID 82809116
3-bromo-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82798160
3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]benzonitrile
CID 82796865
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
3-bromo-4-[pentyl(propan-2-yl)amino]benzonitrile
CID 82798518
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile (CID 82798373) is 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile is CCC(C)CN(C)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile?
The InChIKey is ISKZPIUNMBCOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-4-10(2)9-16(3)13-6-5-11(8-15)7-12(13)14/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile?
3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(2-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 82798373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).