4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile

C16H15NO3 — CID 106788603

IUPAC4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2cccc(CO)c2)ccc1C#N
InChIInChI=1S/C16H15NO3/c1-19-16-8-13(5-6-14(16)9-17)11-20-15-4-2-3-12(7-15)10-18/h2-8,18H,10-11H2,1H3
InChIKeyYMQJUZOHOLJTBQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.64
Rot. Bonds5

About 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile

4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile (PubChem CID 106788603) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
PubChem CID106788603
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(COc2cccc(CO)c2)ccc1C#N
InChIInChI=1S/C16H15NO3/c1-19-16-8-13(5-6-14(16)9-17)11-20-15-4-2-3-12(7-15)10-18/h2-8,18H,10-11H2,1H3
InChIKeyYMQJUZOHOLJTBQ-UHFFFAOYSA-N
XLogP2.64
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-(chloromethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339485
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
5-[[3-(2-aminoethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 65339062
4-[[2-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788619
2-methoxy-4-(pyridin-3-yloxymethyl)benzonitrile
CID 106794520
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
5-[(3-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 65344295
2-methoxy-4-[(4-propylphenoxy)methyl]benzonitrile
CID 106788610
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
2-methoxy-4-(phenylmethoxymethyl)benzonitrile
CID 106788482
4-[(2,3-dichlorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788545
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile (CID 106788603) is 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile is COc1cc(COc2cccc(CO)c2)ccc1C#N.
What is the InChIKey of 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile?
The InChIKey is YMQJUZOHOLJTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-16-8-13(5-6-14(16)9-17)11-20-15-4-2-3-12(7-15)10-18/h2-8,18H,10-11H2,1H3.
What are the key properties of 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile?
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).