5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile

C17H18N2O2 — CID 65339062

IUPAC5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(CCN)c2)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-20-17-6-5-14(9-15(17)11-19)12-21-16-4-2-3-13(10-16)7-8-18/h2-6,9-10H,7-8,12,18H2,1H3
InChIKeyDYETZVNUFSYMJH-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.65
Rot. Bonds6

About 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile

5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 65339062) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID65339062
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(COc2cccc(CCN)c2)cc1C#N
InChIInChI=1S/C17H18N2O2/c1-20-17-6-5-14(9-15(17)11-19)12-21-16-4-2-3-13(10-16)7-8-18/h2-6,9-10H,7-8,12,18H2,1H3
InChIKeyDYETZVNUFSYMJH-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

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Related Compounds

5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
5-[(4-aminophenoxy)methyl]-2-methoxybenzonitrile
CID 65341217
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788603
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
2-[[3-(2-aminoethyl)phenoxy]methyl]benzonitrile
CID 54930897
2-methoxy-5-(phenylmethoxymethyl)benzonitrile
CID 65343797
5-[[4-(aminomethyl)-2-chlorophenoxy]methyl]-2-methoxybenzonitrile
CID 65338380
5-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344467
3-[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]propan-1-amine
CID 170867828
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830
2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]ethanamine
CID 20987766

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile (CID 65339062) is 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile is COc1ccc(COc2cccc(CCN)c2)cc1C#N.
What is the InChIKey of 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is DYETZVNUFSYMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-20-17-6-5-14(9-15(17)11-19)12-21-16-4-2-3-13(10-16)7-8-18/h2-6,9-10H,7-8,12,18H2,1H3.
What are the key properties of 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile?
5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile 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 5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).