4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile

C15H12BrClN2O — CID 102664943

IUPAC4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
SMILESCOc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12BrClN2O/c1-20-14-6-12(16)5-13(7-14)19-9-11-3-2-10(8-18)4-15(11)17/h2-7,19H,9H2,1H3
InChIKeyWBJCOAKWZRINBE-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.59
Rot. Bonds4

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

4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile (PubChem CID 102664943) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
PubChem CID102664943
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile
SMILESCOc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1
InChIInChI=1S/C15H12BrClN2O/c1-20-14-6-12(16)5-13(7-14)19-9-11-3-2-10(8-18)4-15(11)17/h2-7,19H,9H2,1H3
InChIKeyWBJCOAKWZRINBE-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-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-bromo-N-[(2-chloro-4-methylphenyl)methyl]-5-methoxyaniline
CID 106863048
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-chlorobenzonitrile
CID 107573647
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
3-bromo-N-[(2,4-difluorophenyl)methyl]-5-methoxyaniline
CID 82857286
3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
CID 102664015
3-bromo-N-[(2-chloro-3-fluorophenyl)methyl]-5-methoxyaniline
CID 112652219
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
4-[(2-bromo-3-chloroanilino)methyl]-3-chlorobenzonitrile
CID 103479071
4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile (CID 102664943) is 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile is COc1cc(Br)cc(NCc2ccc(C#N)cc2Cl)c1.
What is the InChIKey of 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile?
The InChIKey is WBJCOAKWZRINBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c1-20-14-6-12(16)5-13(7-14)19-9-11-3-2-10(8-18)4-15(11)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile?
4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile 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 4-[(3-bromo-5-methoxyanilino)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102664943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).