5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile

C17H18N2O2 — CID 65340614

IUPAC5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
SMILESCCOc1cccc(NCc2ccc(OC)c(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-3-21-16-6-4-5-15(10-16)19-12-13-7-8-17(20-2)14(9-13)11-18/h4-10,19H,3,12H2,1-2H3
InChIKeyYZNQVYXOIZCZSP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.58
Rot. Bonds6

About 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile

5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile (PubChem CID 65340614) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
PubChem CID65340614
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile
SMILESCCOc1cccc(NCc2ccc(OC)c(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-3-21-16-6-4-5-15(10-16)19-12-13-7-8-17(20-2)14(9-13)11-18/h4-10,19H,3,12H2,1-2H3
InChIKeyYZNQVYXOIZCZSP-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

3-ethoxy-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 60935106
5-[(2-ethoxyanilino)methyl]-2-methoxybenzonitrile
CID 65336194
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65336582
N-[(3-chloro-4-methoxyphenyl)methyl]-3-propoxyaniline
CID 65022702
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-[(3-ethoxyanilino)methyl]aniline
CID 83961381
3-[(4-cyano-3-methoxyphenyl)methylamino]benzamide
CID 107811270

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile (CID 65340614) is 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile is CCOc1cccc(NCc2ccc(OC)c(C#N)c2)c1.
What is the InChIKey of 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is YZNQVYXOIZCZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-21-16-6-4-5-15(10-16)19-12-13-7-8-17(20-2)14(9-13)11-18/h4-10,19H,3,12H2,1-2H3.
What are the key properties of 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile?
5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile 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 5-[(3-ethoxyanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).