4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile

C16H15BrN2O — CID 114480110

IUPAC4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(Br)cc1NCc1ccc(C#N)cc1C
InChIInChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-15-8-14(17)5-6-16(15)20-2/h3-8,19H,10H2,1-2H3
InChIKeyADQHAOROWSGIEZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds4

About 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile

4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile (PubChem CID 114480110) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
PubChem CID114480110
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(Br)cc1NCc1ccc(C#N)cc1C
InChIInChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-15-8-14(17)5-6-16(15)20-2/h3-8,19H,10H2,1-2H3
InChIKeyADQHAOROWSGIEZ-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
5-bromo-2-methoxy-N-[(2-methylphenyl)methyl]aniline
CID 61060558
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
5-[(5-bromo-2-methoxyanilino)methyl]-2-methoxybenzonitrile
CID 65341007
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
5-bromo-2-methoxy-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 63456234

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile (CID 114480110) is 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile is COc1ccc(Br)cc1NCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile?
The InChIKey is ADQHAOROWSGIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-15-8-14(17)5-6-16(15)20-2/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile?
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).