4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile

C16H14BrClN2 — CID 107573647

IUPAC4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2Cl)cc(C)c1Br
InChIInChI=1S/C16H14BrClN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-4-3-12(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyHJHHIICOLWHXBI-UHFFFAOYSA-N
MW349.66 g/mol
LogP5.20
Rot. Bonds3

About 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile (PubChem CID 107573647) has the molecular formula C16H14BrClN2 and a molecular weight of 349.66 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
PubChem CID107573647
Molecular FormulaC16H14BrClN2
Molecular Weight349.66 g/mol
Exact Mass348.00
IUPAC Name4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2Cl)cc(C)c1Br
InChIInChI=1S/C16H14BrClN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-4-3-12(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3
InChIKeyHJHHIICOLWHXBI-UHFFFAOYSA-N
XLogP5.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.66
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylaniline
CID 107573481
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
CID 102664943
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
2-[(4-bromo-3,5-dimethylanilino)methyl]benzonitrile
CID 107936050
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile (CID 107573647) is 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile is Cc1cc(NCc2ccc(C#N)cc2Cl)cc(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile?
The InChIKey is HJHHIICOLWHXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2/c1-10-5-14(6-11(2)16(10)17)20-9-13-4-3-12(8-19)7-15(13)18/h3-7,20H,9H2,1-2H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile?
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile has a molecular weight of 349.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 107573647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).