3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile

C15H13BrN2O — CID 63999071

IUPAC3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C15H13BrN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyWNVXFSLFFOVPNO-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.94
Rot. Bonds4

About 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile

3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile (PubChem CID 63999071) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
PubChem CID63999071
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
SMILESCOc1ccc(NCc2cccc(C#N)c2)cc1Br
InChIInChI=1S/C15H13BrN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3
InChIKeyWNVXFSLFFOVPNO-UHFFFAOYSA-N
XLogP3.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile (CID 63999071) is 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile is COc1ccc(NCc2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile?
The InChIKey is WNVXFSLFFOVPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-19-15-6-5-13(8-14(15)16)18-10-12-4-2-3-11(7-12)9-17/h2-8,18H,10H2,1H3.
What are the key properties of 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile?
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 63999071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).