3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile

C16H15BrN2 — CID 102816098

IUPAC3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
SMILESCCN(c1ccc(C)cc1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-3-19(15-6-4-12(2)5-7-15)16-9-13(11-18)8-14(17)10-16/h4-10H,3H2,1-2H3
InChIKeyQGAOEVWIZVOIBD-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.79
Rot. Bonds3

About 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile

3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile (PubChem CID 102816098) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
PubChem CID102816098
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile
SMILESCCN(c1ccc(C)cc1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H15BrN2/c1-3-19(15-6-4-12(2)5-7-15)16-9-13(11-18)8-14(17)10-16/h4-10H,3H2,1-2H3
InChIKeyQGAOEVWIZVOIBD-UHFFFAOYSA-N
XLogP4.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
4-(N-ethyl-4-methylanilino)-3-fluorobenzonitrile
CID 63511993
3-bromo-5-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 102815852
2-amino-5-(N-ethyl-4-methylanilino)benzonitrile
CID 115499366
2-(N-ethyl-4-methylanilino)-4-methylbenzonitrile
CID 63512162
3,5-dibromo-N,N-bis(4-methylphenyl)aniline
CID 58544695
3-bromo-5-[methyl(pentan-2-yl)amino]benzonitrile
CID 102815422
3-bromo-5-(N,2-dimethylanilino)benzonitrile
CID 102816101
5-chloro-2-(N-ethyl-4-methylanilino)benzonitrile
CID 63512322
3-bromo-5-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 102816943
5-bromo-N-ethyl-2-(methylaminomethyl)-N-(4-methylphenyl)aniline
CID 63551959
3-bromo-5-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 102815625

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile?
The IUPAC name of 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile (CID 102816098) is 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile?
The canonical SMILES for 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile is CCN(c1ccc(C)cc1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile?
The InChIKey is QGAOEVWIZVOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-3-19(15-6-4-12(2)5-7-15)16-9-13(11-18)8-14(17)10-16/h4-10H,3H2,1-2H3.
What are the key properties of 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile?
3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(N-ethyl-4-methylanilino)benzonitrile is sourced from PubChem (CID 102816098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).