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

C15H11Br2ClN2O — CID 43780525

IUPAC4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H11Br2ClN2O/c1-21-15-10(4-11(16)5-13(15)17)8-20-14-6-12(18)3-2-9(14)7-19/h2-6,20H,8H2,1H3
InChIKeyMDYYWPBMNDCFBH-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.36
Rot. Bonds4

About 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile

4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile (PubChem CID 43780525) has the molecular formula C15H11Br2ClN2O and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
PubChem CID43780525
Molecular FormulaC15H11Br2ClN2O
Molecular Weight430.53 g/mol
Exact Mass427.89
IUPAC Name4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1c(Br)cc(Br)cc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H11Br2ClN2O/c1-21-15-10(4-11(16)5-13(15)17)8-20-14-6-12(18)3-2-9(14)7-19/h2-6,20H,8H2,1H3
InChIKeyMDYYWPBMNDCFBH-UHFFFAOYSA-N
XLogP5.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-[(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

4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 43763039
2-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-methylaniline
CID 43772623
5-bromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methoxyaniline
CID 63456231
3-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43762467
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-2-methylaniline
CID 63454694
methyl 2-[(5-chloro-2-cyanoanilino)methyl]benzoate
CID 43780521
4-chloro-2-[(2-hydroxy-5-methylphenyl)methylamino]benzonitrile
CID 63326527

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile (CID 43780525) is 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile is COc1c(Br)cc(Br)cc1CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is MDYYWPBMNDCFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2ClN2O/c1-21-15-10(4-11(16)5-13(15)17)8-20-14-6-12(18)3-2-9(14)7-19/h2-6,20H,8H2,1H3.
What are the key properties of 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile?
4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 430.53 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dibromo-2-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43780525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).