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

C12H13BrN2 — CID 102817429

IUPAC3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
SMILESC=C(C)CN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H13BrN2/c1-9(2)8-15(3)12-5-10(7-14)4-11(13)6-12/h4-6H,1,8H2,2-3H3
InChIKeyFSRAOXOTQAXEGX-UHFFFAOYSA-N
MW265.15 g/mol
LogP3.33
Rot. Bonds3

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

3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile (PubChem CID 102817429) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
PubChem CID102817429
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile
SMILESC=C(C)CN(C)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C12H13BrN2/c1-9(2)8-15(3)12-5-10(7-14)4-11(13)6-12/h4-6H,1,8H2,2-3H3
InChIKeyFSRAOXOTQAXEGX-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[2-ethoxyethyl(methyl)amino]benzonitrile
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3-bromo-5-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzonitrile
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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-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
3-bromo-5-(3-hydroxy-N-methylanilino)benzonitrile
CID 107735221
4-[(1R)-1-hydroxyethyl]-3-[methyl(2-methylprop-2-enyl)amino]benzonitrile
CID 113498685
3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 102815625
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
3-bromo-5-(N,2-dimethylanilino)benzonitrile
CID 102816101

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile (CID 102817429) is 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile is C=C(C)CN(C)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
The InChIKey is FSRAOXOTQAXEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2/c1-9(2)8-15(3)12-5-10(7-14)4-11(13)6-12/h4-6H,1,8H2,2-3H3.
What are the key properties of 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile?
3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile has a molecular weight of 265.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[methyl(2-methylprop-2-enyl)amino]benzonitrile is sourced from PubChem (CID 102817429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).