3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile

C14H17NO2 — CID 103715669

IUPAC3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
SMILESCC(O)(c1ccccc1)C1(C#N)CCCOC1
InChIInChI=1S/C14H17NO2/c1-13(16,12-6-3-2-4-7-12)14(10-15)8-5-9-17-11-14/h2-4,6-7,16H,5,8-9,11H2,1H3
InChIKeyYPBCKZASFCUOLM-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.21
Rot. Bonds2

About 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile

3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile (PubChem CID 103715669) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
PubChem CID103715669
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
SMILESCC(O)(c1ccccc1)C1(C#N)CCCOC1
InChIInChI=1S/C14H17NO2/c1-13(16,12-6-3-2-4-7-12)14(10-15)8-5-9-17-11-14/h2-4,6-7,16H,5,8-9,11H2,1H3
InChIKeyYPBCKZASFCUOLM-UHFFFAOYSA-N
XLogP2.21
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile 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

2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
3-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]oxane-3-carbonitrile
CID 103715691
1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80604006
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
CID 80603503
3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
CID 103715885
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
4-[1-hydroxy-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]oxane-4-carbonitrile
CID 79123776
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cycloheptane-1-carbonitrile
CID 79129870
1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
CID 80603670
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile (CID 103715669) is 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile is CC(O)(c1ccccc1)C1(C#N)CCCOC1.
What is the InChIKey of 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile?
The InChIKey is YPBCKZASFCUOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-13(16,12-6-3-2-4-7-12)14(10-15)8-5-9-17-11-14/h2-4,6-7,16H,5,8-9,11H2,1H3.
What are the key properties of 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile?
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile is sourced from PubChem (CID 103715669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).