5-bromo-2-(N,2,4-trimethylanilino)benzonitrile

C16H15BrN2 — CID 114890621

IUPAC5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(Br)cc2C#N)c(C)c1
InChIInChI=1S/C16H15BrN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-14(17)9-13(16)10-18/h4-9H,1-3H3
InChIKeyHNYSZHYBOQCAHR-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.71
Rot. Bonds2

About 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile

5-bromo-2-(N,2,4-trimethylanilino)benzonitrile (PubChem CID 114890621) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
PubChem CID114890621
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name5-bromo-2-(N,2,4-trimethylanilino)benzonitrile
SMILESCc1ccc(N(C)c2ccc(Br)cc2C#N)c(C)c1
InChIInChI=1S/C16H15BrN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-14(17)9-13(16)10-18/h4-9H,1-3H3
InChIKeyHNYSZHYBOQCAHR-UHFFFAOYSA-N
XLogP4.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-2-(N,2,4-trimethylanilino)benzonitrile
CID 63511662
2-bromo-4-(N,2,4-trimethylanilino)benzonitrile
CID 107276246
4-amino-3-(N,2,4-trimethylanilino)benzonitrile
CID 104711826
5-bromo-2-(4-ethyl-N-methylanilino)benzonitrile
CID 114890619
5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
3-chloro-4-(N,2,4-trimethylanilino)benzonitrile
CID 63511821
1-N-(2,4-dimethylphenyl)-1-N,2-dimethylbenzene-1,4-diamine
CID 62003179
N-acetyl-N-(4-bromo-2-cyanophenyl)acetamide
CID 59418663
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
2-(2-amino-4-bromophenoxy)-5-methylbenzonitrile
CID 114017421
2-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-5-bromobenzonitrile
CID 114893906

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile?
The IUPAC name of 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile (CID 114890621) is 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile?
The canonical SMILES for 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile is Cc1ccc(N(C)c2ccc(Br)cc2C#N)c(C)c1.
What is the InChIKey of 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile?
The InChIKey is HNYSZHYBOQCAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-11-4-6-15(12(2)8-11)19(3)16-7-5-14(17)9-13(16)10-18/h4-9H,1-3H3.
What are the key properties of 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile?
5-bromo-2-(N,2,4-trimethylanilino)benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(N,2,4-trimethylanilino)benzonitrile is sourced from PubChem (CID 114890621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).