3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile

C17H18N2O2 — CID 60878074

IUPAC3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C(C)N)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O2/c1-12(19)15-6-7-16(17(9-15)20-2)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3
InChIKeyVUDKSAKUVFGOKO-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.17
Rot. Bonds5

About 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile

3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 60878074) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID60878074
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C(C)N)ccc1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O2/c1-12(19)15-6-7-16(17(9-15)20-2)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3
InChIKeyVUDKSAKUVFGOKO-UHFFFAOYSA-N
XLogP3.17
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[(1S)-1-aminoethyl]phenoxy]methyl]benzonitrile
CID 55190628
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
2-[[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 63366594
(1R)-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171212981
3-[[4-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60878628
(1R)-1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethanamine
CID 30110379
3-[[2-(2-aminopropyl)phenoxy]methyl]benzonitrile
CID 60908416
3-[[2-(1-aminopropyl)phenoxy]methyl]benzonitrile
CID 60879214
3-[(3-cyanophenyl)methoxy]-4-methoxybenzoic acid
CID 24695620
(1S)-1-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 78930977
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
5-[4-(1-aminoethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile (CID 60878074) is 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C(C)N)ccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is VUDKSAKUVFGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12(19)15-6-7-16(17(9-15)20-2)21-11-14-5-3-4-13(8-14)10-18/h3-9,12H,11,19H2,1-2H3.
What are the key properties of 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile?
3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-aminoethyl)-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 60878074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).