2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile

C17H18N2O2 — CID 28615869

IUPAC2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2ccccc2C#N)cc1OC
InChIInChI=1S/C17H18N2O2/c1-3-21-16-9-8-13(10-17(16)20-2)12-19-15-7-5-4-6-14(15)11-18/h4-10,19H,3,12H2,1-2H3
InChIKeyONUPEBSYGRGZFY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds6

About 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile

2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 28615869) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID28615869
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCCOc1ccc(CNc2ccccc2C#N)cc1OC
InChIInChI=1S/C17H18N2O2/c1-3-21-16-9-8-13(10-17(16)20-2)12-19-15-7-5-4-6-14(15)11-18/h4-10,19H,3,12H2,1-2H3
InChIKeyONUPEBSYGRGZFY-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

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Related Compounds

5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
5-chloro-2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile
CID 133285832
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
5-[(2-chloroanilino)methyl]-2-methoxybenzonitrile
CID 65336198
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
2-[[3-[(3,4-dimethoxyphenyl)methylamino]-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112956457
5-[[2-(hydroxymethyl)anilino]methyl]-2-methoxybenzonitrile
CID 65340609
2-(3,4-diethoxyanilino)benzonitrile
CID 28601733
4-[(4-ethoxy-3-methoxyanilino)methyl]benzonitrile
CID 43231976
2-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 43244253

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile (CID 28615869) is 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile is CCOc1ccc(CNc2ccccc2C#N)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is ONUPEBSYGRGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-21-16-9-8-13(10-17(16)20-2)12-19-15-7-5-4-6-14(15)11-18/h4-10,19H,3,12H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile?
2-[(4-ethoxy-3-methoxyphenyl)methylamino]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 2-[(4-ethoxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 28615869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).