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

C16H15BrN2O — CID 114480463

IUPAC4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-14-5-6-16(20-2)15(17)8-14/h3-8,19H,10H2,1-2H3
InChIKeyUAGVZMJSEWVMGC-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.25
Rot. Bonds4

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

4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile (PubChem CID 114480463) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
PubChem CID114480463
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-14-5-6-16(20-2)15(17)8-14/h3-8,19H,10H2,1-2H3
InChIKeyUAGVZMJSEWVMGC-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

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-chloro-4-[(4-methoxy-3-methylanilino)methyl]benzonitrile
CID 102664295
4-[(4-bromo-3,5-dimethylanilino)methyl]-3-methylbenzonitrile
CID 107573699
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile (CID 114480463) is 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile is COc1ccc(NCc2ccc(C#N)cc2C)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile?
The InChIKey is UAGVZMJSEWVMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-7-12(9-18)3-4-13(11)10-19-14-5-6-16(20-2)15(17)8-14/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile?
4-[(3-bromo-4-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-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).