5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile

C16H15BrN2O2 — CID 65341007

IUPAC5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(Br)ccc2OC)cc1C#N
InChIInChI=1S/C16H15BrN2O2/c1-20-15-5-3-11(7-12(15)9-18)10-19-14-8-13(17)4-6-16(14)21-2/h3-8,19H,10H2,1-2H3
InChIKeyPULBVVMBOCGBJM-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.95
Rot. Bonds5

About 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile

5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65341007) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
PubChem CID65341007
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2cc(Br)ccc2OC)cc1C#N
InChIInChI=1S/C16H15BrN2O2/c1-20-15-5-3-11(7-12(15)9-18)10-19-14-8-13(17)4-6-16(14)21-2/h3-8,19H,10H2,1-2H3
InChIKeyPULBVVMBOCGBJM-UHFFFAOYSA-N
XLogP3.95
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile 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

5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
5-[(4-bromo-2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65468920
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
5-[(2,5-dimethylanilino)methyl]-2-methoxybenzonitrile
CID 65335959
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxyaniline
CID 62122161
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile (CID 65341007) is 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2cc(Br)ccc2OC)cc1C#N.
What is the InChIKey of 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is PULBVVMBOCGBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-5-3-11(7-12(15)9-18)10-19-14-8-13(17)4-6-16(14)21-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile?
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 347.21 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65341007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).