3-(2-hydroxy-3-phenoxypropoxy)benzonitrile

C16H15NO3 — CID 109414644

IUPAC3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)COc2ccccc2)c1
InChIInChI=1S/C16H15NO3/c17-10-13-5-4-8-16(9-13)20-12-14(18)11-19-15-6-2-1-3-7-15/h1-9,14,18H,11-12H2
InChIKeyPJAIGDKKAATCSQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.38
Rot. Bonds6

About 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile

3-(2-hydroxy-3-phenoxypropoxy)benzonitrile (PubChem CID 109414644) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile.

Molecular Properties

Compound Name3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
PubChem CID109414644
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
SMILESN#Cc1cccc(OCC(O)COc2ccccc2)c1
InChIInChI=1S/C16H15NO3/c17-10-13-5-4-8-16(9-13)20-12-14(18)11-19-15-6-2-1-3-7-15/h1-9,14,18H,11-12H2
InChIKeyPJAIGDKKAATCSQ-UHFFFAOYSA-N
XLogP2.38
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-aminophenoxy)-2-hydroxypropoxy]benzonitrile
CID 62268306
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
CID 43288704
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
CID 79100947
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638
3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
CID 61166644
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
3-(2-amino-3-phenylpropoxy)benzonitrile
CID 131879625
3-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzonitrile
CID 43288860
3-[3-[ethyl(2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43289073

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile?
The IUPAC name of 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile (CID 109414644) is 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile.
What is the SMILES notation for 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile?
The canonical SMILES for 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile is N#Cc1cccc(OCC(O)COc2ccccc2)c1.
What is the InChIKey of 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile?
The InChIKey is PJAIGDKKAATCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c17-10-13-5-4-8-16(9-13)20-12-14(18)11-19-15-6-2-1-3-7-15/h1-9,14,18H,11-12H2.
What are the key properties of 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile?
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-phenoxypropoxy)benzonitrile is sourced from PubChem (CID 109414644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).