3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile

C14H9BrCl2N2 — CID 43722738

IUPAC3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrCl2N2/c15-12-5-9(7-18)1-4-14(12)19-8-10-2-3-11(16)6-13(10)17/h1-6,19H,8H2
InChIKeyQEQPIORWDCHHTJ-UHFFFAOYSA-N
MW356.05 g/mol
LogP5.24
Rot. Bonds3

About 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile

3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile (PubChem CID 43722738) has the molecular formula C14H9BrCl2N2 and a molecular weight of 356.05 g/mol. Its IUPAC name is 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
PubChem CID43722738
Molecular FormulaC14H9BrCl2N2
Molecular Weight356.05 g/mol
Exact Mass353.93
IUPAC Name3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrCl2N2/c15-12-5-9(7-18)1-4-14(12)19-8-10-2-3-11(16)6-13(10)17/h1-6,19H,8H2
InChIKeyQEQPIORWDCHHTJ-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

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CID 107789479
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
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4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
2,4-dichloro-N-[(2,4-dichlorophenyl)methyl]aniline
CID 13339999
3-bromo-4-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 43786547
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
4-chloro-3-[(4-chloro-2-fluorophenyl)methylamino]benzonitrile
CID 114842499
3-chloro-4-[2-(2,4-dichlorophenyl)ethylamino]benzonitrile
CID 63511428

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile (CID 43722738) is 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile?
The InChIKey is QEQPIORWDCHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2N2/c15-12-5-9(7-18)1-4-14(12)19-8-10-2-3-11(16)6-13(10)17/h1-6,19H,8H2.
What are the key properties of 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile?
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile 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 3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43722738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).