3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile

C17H18N2O2 — CID 61269472

IUPAC3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc(CCN)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-5-15(7-8-18)17(10-16)21-12-14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8,12,18H2,1H3
InChIKeyOCRXIZPOVXNOMF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.65
Rot. Bonds6

About 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile

3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile (PubChem CID 61269472) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
PubChem CID61269472
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1ccc(CCN)c(OCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H18N2O2/c1-20-16-6-5-15(7-8-18)17(10-16)21-12-14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8,12,18H2,1H3
InChIKeyOCRXIZPOVXNOMF-UHFFFAOYSA-N
XLogP2.65
TPSA68.27 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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-methoxy-2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 61267232
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
3-[(2-formyl-4-methoxyphenoxy)methyl]benzonitrile
CID 43213407
1-[4-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61268156
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
3-[3-amino-2-(2,4-dimethoxyphenyl)propyl]benzonitrile
CID 82140994
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
2-[2-[(5-ethylthiophen-2-yl)methoxy]-4-methoxyphenyl]ethanamine
CID 61267654
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
2-[4-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 112643613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile (CID 61269472) is 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile is COc1ccc(CCN)c(OCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is OCRXIZPOVXNOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-16-6-5-15(7-8-18)17(10-16)21-12-14-4-2-3-13(9-14)11-19/h2-6,9-10H,7-8,12,18H2,1H3.
What are the key properties of 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile?
3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminoethyl)-5-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 61269472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).