4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile

C15H13BrN2O — CID 81281831

IUPAC4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
SMILESCOc1ccc(Br)cc1Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H13BrN2O/c1-10-7-13(5-3-11(10)9-17)18-14-8-12(16)4-6-15(14)19-2/h3-8,18H,1-2H3
InChIKeyGCFQIQHNRBTKEA-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.38
Rot. Bonds3

About 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile

4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile (PubChem CID 81281831) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
PubChem CID81281831
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
SMILESCOc1ccc(Br)cc1Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C15H13BrN2O/c1-10-7-13(5-3-11(10)9-17)18-14-8-12(16)4-6-15(14)19-2/h3-8,18H,1-2H3
InChIKeyGCFQIQHNRBTKEA-UHFFFAOYSA-N
XLogP4.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
1-N-(5-bromo-2-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62912318
4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
CID 81282666
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
3-amino-2-(5-bromo-2-methoxyanilino)pyridine-4-carbonitrile
CID 82817698
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
3-N-(5-bromo-2-methoxyphenyl)benzene-1,3-diamine
CID 54968360
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile?
The IUPAC name of 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile (CID 81281831) is 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile?
The canonical SMILES for 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile is COc1ccc(Br)cc1Nc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile?
The InChIKey is GCFQIQHNRBTKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-10-7-13(5-3-11(10)9-17)18-14-8-12(16)4-6-15(14)19-2/h3-8,18H,1-2H3.
What are the key properties of 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile?
4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile has a molecular weight of 317.19 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile is sourced from PubChem (CID 81281831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).