4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile

C14H9BrCl2N2 — CID 83235729

IUPAC4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl
InChIInChI=1S/C14H9BrCl2N2/c15-12-5-9(1-4-13(12)16)8-19-11-3-2-10(7-18)14(17)6-11/h1-6,19H,8H2
InChIKeyMTQZMUFJYQJROW-UHFFFAOYSA-N
MW356.05 g/mol
LogP5.24
Rot. Bonds3

About 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile

4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile (PubChem CID 83235729) has the molecular formula C14H9BrCl2N2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
PubChem CID83235729
Molecular FormulaC14H9BrCl2N2
Molecular Weight356.05 g/mol
Exact Mass353.93
IUPAC Name4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl
InChIInChI=1S/C14H9BrCl2N2/c15-12-5-9(1-4-13(12)16)8-19-11-3-2-10(7-18)14(17)6-11/h1-6,19H,8H2
InChIKeyMTQZMUFJYQJROW-UHFFFAOYSA-N
XLogP5.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.05
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-[(3-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106816229
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
4-bromo-2-[(3-bromo-4-chlorophenyl)methylamino]benzonitrile
CID 107797752
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile?
The IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile (CID 83235729) is 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile is N#Cc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl.
What is the InChIKey of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile?
The InChIKey is MTQZMUFJYQJROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2/c15-12-5-9(1-4-13(12)16)8-19-11-3-2-10(7-18)14(17)6-11/h1-6,19H,8H2.
What are the key properties of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile?
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile has a molecular weight of 356.05 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile is sourced from PubChem (CID 83235729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).