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

C15H13BrN2O — CID 81282666

IUPAC4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
SMILESCOc1ccc(Br)c(Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C15H13BrN2O/c1-10-7-12(4-3-11(10)9-17)18-15-8-13(19-2)5-6-14(15)16/h3-8,18H,1-2H3
InChIKeyQDQSFBZRZMFTSN-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.38
Rot. Bonds3

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

4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile (PubChem CID 81282666) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
PubChem CID81282666
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile
SMILESCOc1ccc(Br)c(Nc2ccc(C#N)c(C)c2)c1
InChIInChI=1S/C15H13BrN2O/c1-10-7-12(4-3-11(10)9-17)18-15-8-13(19-2)5-6-14(15)16/h3-8,18H,1-2H3
InChIKeyQDQSFBZRZMFTSN-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

Analyze 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-bromo-2-methoxyanilino)-2-methylbenzonitrile
CID 81281831
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
CID 81299578
4-(3,5-dimethoxyanilino)-2,5-dimethylbenzonitrile
CID 11087246
2-bromo-4-(3,5-dimethoxyanilino)benzonitrile
CID 107275779
2-(3-chloro-4-methoxyanilino)-4-methoxybenzonitrile
CID 81299476
4-(5-bromo-2-chloroanilino)-2-methylbenzonitrile
CID 81282579
4-(2,5-dimethylanilino)-2-methylbenzonitrile
CID 81277304
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
2-methyl-4-(2,4,5-trichloroanilino)benzonitrile
CID 81278130
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
CID 107532976

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile?
The IUPAC name of 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile (CID 81282666) is 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile.
What is the SMILES notation for 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile?
The canonical SMILES for 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile is COc1ccc(Br)c(Nc2ccc(C#N)c(C)c2)c1.
What is the InChIKey of 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile?
The InChIKey is QDQSFBZRZMFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-10-7-12(4-3-11(10)9-17)18-15-8-13(19-2)5-6-14(15)16/h3-8,18H,1-2H3.
What are the key properties of 4-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile?
4-(2-bromo-5-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-(2-bromo-5-methoxyanilino)-2-methylbenzonitrile is sourced from PubChem (CID 81282666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).