3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile

C15H12BrClN2O — CID 107619778

IUPAC3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H12BrClN2O/c1-20-15-5-2-10(8-18)6-11(15)9-19-12-3-4-13(16)14(17)7-12/h2-7,19H,9H2,1H3
InChIKeyAHSVHUZVMFTZPY-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.59
Rot. Bonds4

About 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile

3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile (PubChem CID 107619778) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
PubChem CID107619778
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C15H12BrClN2O/c1-20-15-5-2-10(8-18)6-11(15)9-19-12-3-4-13(16)14(17)7-12/h2-7,19H,9H2,1H3
InChIKeyAHSVHUZVMFTZPY-UHFFFAOYSA-N
XLogP4.59
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
3-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 43408626
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(5-amino-2-methoxyphenyl)methylamino]-3-bromobenzonitrile
CID 82800949

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile (CID 107619778) is 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNc1ccc(Br)c(Cl)c1.
What is the InChIKey of 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile?
The InChIKey is AHSVHUZVMFTZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-20-15-5-2-10(8-18)6-11(15)9-19-12-3-4-13(16)14(17)7-12/h2-7,19H,9H2,1H3.
What are the key properties of 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile?
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 107619778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).