3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H13NO2 — CID 28561914

IUPAC3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(CO)c2)c1
InChIInChI=1S/C15H13NO2/c16-9-12-3-1-5-14(7-12)11-18-15-6-2-4-13(8-15)10-17/h1-8,17H,10-11H2
InChIKeyOIFLJXRRTKUXFD-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.63
Rot. Bonds4

About 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile

3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 28561914) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID28561914
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cccc(CO)c2)c1
InChIInChI=1S/C15H13NO2/c16-9-12-3-1-5-14(7-12)11-18-15-6-2-4-13(8-15)10-17/h1-8,17H,10-11H2
InChIKeyOIFLJXRRTKUXFD-UHFFFAOYSA-N
XLogP2.63
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 66738468
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
3-[(3-tert-butylphenoxy)methyl]benzonitrile
CID 43238316
2-fluoro-5-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882215
3-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 79800273
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
4-[[3-(hydroxymethyl)phenoxy]methyl]-2-methoxybenzonitrile
CID 106788603
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156
3-[[3-[[(2-hydroxy-2-methylpropyl)amino]methyl]phenoxy]methyl]benzonitrile
CID 119128637
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 28561914) is 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cccc(CO)c2)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is OIFLJXRRTKUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c16-9-12-3-1-5-14(7-12)11-18-15-6-2-4-13(8-15)10-17/h1-8,17H,10-11H2.
What are the key properties of 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile?
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile has a molecular weight of 239.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 28561914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).