2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile

C16H15BrN2O2 — CID 43425459

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(Br)c(CNc2ccccc2C#N)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-12(13(17)8-16(15)21-2)10-19-14-6-4-3-5-11(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyGSBQEBRAPQWDAF-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.95
Rot. Bonds5

About 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile (PubChem CID 43425459) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
PubChem CID43425459
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1cc(Br)c(CNc2ccccc2C#N)cc1OC
InChIInChI=1S/C16H15BrN2O2/c1-20-15-7-12(13(17)8-16(15)21-2)10-19-14-6-4-3-5-11(14)9-18/h3-8,19H,10H2,1-2H3
InChIKeyGSBQEBRAPQWDAF-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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]pyridine-4-carbonitrile
CID 84593512
[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43229655
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 63625849
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
2-[(2-hydroxy-5-methoxyphenyl)methylamino]benzonitrile
CID 28615921
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile (CID 43425459) is 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile is COc1cc(Br)c(CNc2ccccc2C#N)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is GSBQEBRAPQWDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-15-7-12(13(17)8-16(15)21-2)10-19-14-6-4-3-5-11(14)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile?
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile 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 2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43425459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).