4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile

C17H18N2O2 — CID 114479588

IUPAC4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)c(OC)c1
InChIInChI=1S/C17H18N2O2/c1-12-8-13(10-18)4-5-14(12)11-19-16-7-6-15(20-2)9-17(16)21-3/h4-9,19H,11H2,1-3H3
InChIKeyLFGILFJLUIXEFG-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.50
Rot. Bonds5

About 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile

4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile (PubChem CID 114479588) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
PubChem CID114479588
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
SMILESCOc1ccc(NCc2ccc(C#N)cc2C)c(OC)c1
InChIInChI=1S/C17H18N2O2/c1-12-8-13(10-18)4-5-14(12)11-19-16-7-6-15(20-2)9-17(16)21-3/h4-9,19H,11H2,1-3H3
InChIKeyLFGILFJLUIXEFG-UHFFFAOYSA-N
XLogP3.50
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
4-[(5-bromo-2-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480110
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
4-[(3-bromo-4-methoxyanilino)methyl]-3-methylbenzonitrile
CID 114480463
3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
4-(4-methoxy-2-methylanilino)-3-methylbenzonitrile
CID 55129912
4-[(4-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481488

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile (CID 114479588) is 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile is COc1ccc(NCc2ccc(C#N)cc2C)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile?
The InChIKey is LFGILFJLUIXEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-8-13(10-18)4-5-14(12)11-19-16-7-6-15(20-2)9-17(16)21-3/h4-9,19H,11H2,1-3H3.
What are the key properties of 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile?
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).