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

C17H18N2O2 — CID 43231976

IUPAC4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C17H18N2O2/c1-3-21-16-9-8-15(10-17(16)20-2)19-12-14-6-4-13(11-18)5-7-14/h4-10,19H,3,12H2,1-2H3
InChIKeyWABKAYUEGUNTHS-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds6

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

4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile (PubChem CID 43231976) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
PubChem CID43231976
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
SMILESCCOc1ccc(NCc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C17H18N2O2/c1-3-21-16-9-8-15(10-17(16)20-2)19-12-14-6-4-13(11-18)5-7-14/h4-10,19H,3,12H2,1-2H3
InChIKeyWABKAYUEGUNTHS-UHFFFAOYSA-N
XLogP3.58
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.58
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-ethoxy-3-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202870
4-ethoxy-N-[(4-fluoro-3-methylphenyl)methyl]-3-methoxyaniline
CID 62120757
5-[(3-ethoxy-4-methoxyanilino)methyl]thiophene-3-carbonitrile
CID 79553076
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 28615179
N-[(3-bromo-4-fluorophenyl)methyl]-4-ethoxy-3-methoxyaniline
CID 43717333
4-[(3-ethoxy-4-methoxyanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202930
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylaniline
CID 28609770
2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 28615869
N-[(3,5-dichlorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 60790045
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile?
The IUPAC name of 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile (CID 43231976) is 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile is CCOc1ccc(NCc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile?
The InChIKey is WABKAYUEGUNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-21-16-9-8-15(10-17(16)20-2)19-12-14-6-4-13(11-18)5-7-14/h4-10,19H,3,12H2,1-2H3.
What are the key properties of 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile?
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 43231976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).