3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile

C15H12Br2N2O — CID 43762467

IUPAC3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C15H12Br2N2O/c1-20-15-11(6-12(16)7-14(15)17)9-19-13-4-2-3-10(5-13)8-18/h2-7,19H,9H2,1H3
InChIKeyGAXSMXNGLVAYSL-UHFFFAOYSA-N
MW396.08 g/mol
LogP4.70
Rot. Bonds4

About 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile

3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 43762467) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
PubChem CID43762467
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1cccc(C#N)c1
InChIInChI=1S/C15H12Br2N2O/c1-20-15-11(6-12(16)7-14(15)17)9-19-13-4-2-3-10(5-13)8-18/h2-7,19H,9H2,1H3
InChIKeyGAXSMXNGLVAYSL-UHFFFAOYSA-N
XLogP4.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile 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

2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764382
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43780525
3-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43762516
3-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 60781205
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 43763039
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile (CID 43762467) is 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile is COc1c(Br)cc(Br)cc1CNc1cccc(C#N)c1.
What is the InChIKey of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is GAXSMXNGLVAYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c1-20-15-11(6-12(16)7-14(15)17)9-19-13-4-2-3-10(5-13)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 396.08 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43762467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).