3-bromo-4-(2,3-dimethylbutylamino)benzonitrile

C13H17BrN2 — CID 82797095

IUPAC3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
SMILESCC(C)C(C)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2/c1-9(2)10(3)8-16-13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,8H2,1-3H3
InChIKeyWURSQUYZKRIDMN-UHFFFAOYSA-N
MW281.20 g/mol
LogP4.02
Rot. Bonds4

About 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile

3-bromo-4-(2,3-dimethylbutylamino)benzonitrile (PubChem CID 82797095) has the molecular formula C13H17BrN2 and a molecular weight of 281.20 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
PubChem CID82797095
Molecular FormulaC13H17BrN2
Molecular Weight281.20 g/mol
Exact Mass280.06
IUPAC Name3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
SMILESCC(C)C(C)CNc1ccc(C#N)cc1Br
InChIInChI=1S/C13H17BrN2/c1-9(2)10(3)8-16-13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,8H2,1-3H3
InChIKeyWURSQUYZKRIDMN-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-bromo-4-(2-methylpentan-3-ylamino)benzonitrile
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3-bromo-4-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 82712882
3-bromo-4-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 82713076
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
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3-bromo-4-(2-propan-2-ylsulfonylethylamino)benzonitrile
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3-(2,3-dimethylbutylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile?
The IUPAC name of 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile (CID 82797095) is 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile?
The canonical SMILES for 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile is CC(C)C(C)CNc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile?
The InChIKey is WURSQUYZKRIDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2/c1-9(2)10(3)8-16-13-5-4-11(7-15)6-12(13)14/h4-6,9-10,16H,8H2,1-3H3.
What are the key properties of 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile?
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile has a molecular weight of 281.20 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3-dimethylbutylamino)benzonitrile is sourced from PubChem (CID 82797095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).