2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile

C16H15BrN2O2 — CID 114881040

IUPAC2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2cccc(Br)c2C#N)c(OC)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-12-7-6-11(16(8-12)21-2)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeySUAHNNSXNUUROE-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.95
Rot. Bonds5

About 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile

2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile (PubChem CID 114881040) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
PubChem CID114881040
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile
SMILESCOc1ccc(CNc2cccc(Br)c2C#N)c(OC)c1
InChIInChI=1S/C16H15BrN2O2/c1-20-12-7-6-11(16(8-12)21-2)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3
InChIKeySUAHNNSXNUUROE-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-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 31664189
2,5-dibromo-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 43736641
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2-[(2-fluoro-4-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107804560
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
2-bromo-N-[(2,4-dimethoxyphenyl)methyl]-5-fluoroaniline
CID 107633034
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
2-bromo-6-[(2,4-difluorophenyl)methylamino]benzonitrile
CID 114880935
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
2-bromo-6-[(2-methoxy-4-pyridinyl)methylamino]benzonitrile
CID 114881000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile (CID 114881040) is 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile is COc1ccc(CNc2cccc(Br)c2C#N)c(OC)c1.
What is the InChIKey of 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile?
The InChIKey is SUAHNNSXNUUROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c1-20-12-7-6-11(16(8-12)21-2)10-19-15-5-3-4-14(17)13(15)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile?
2-bromo-6-[(2,4-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-bromo-6-[(2,4-dimethoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 114881040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).