2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile

C17H17NO2 — CID 122558682

IUPAC2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile
SMILESCCCOc1ccc(-c2ccccc2C#N)cc1CO
InChIInChI=1S/C17H17NO2/c1-2-9-20-17-8-7-13(10-15(17)12-19)16-6-4-3-5-14(16)11-18/h3-8,10,19H,2,9,12H2,1H3
InChIKeyLYIFWNFZLGKKMS-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.51
Rot. Bonds5

About 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile

2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile (PubChem CID 122558682) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile
PubChem CID122558682
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile
SMILESCCCOc1ccc(-c2ccccc2C#N)cc1CO
InChIInChI=1S/C17H17NO2/c1-2-9-20-17-8-7-13(10-15(17)12-19)16-6-4-3-5-14(16)11-18/h3-8,10,19H,2,9,12H2,1H3
InChIKeyLYIFWNFZLGKKMS-UHFFFAOYSA-N
XLogP3.51
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile?
The IUPAC name of 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile (CID 122558682) is 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile.
What is the SMILES notation for 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile?
The canonical SMILES for 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile is CCCOc1ccc(-c2ccccc2C#N)cc1CO.
What is the InChIKey of 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile?
The InChIKey is LYIFWNFZLGKKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-2-9-20-17-8-7-13(10-15(17)12-19)16-6-4-3-5-14(16)11-18/h3-8,10,19H,2,9,12H2,1H3.
What are the key properties of 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile?
2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-4-propoxyphenyl]benzonitrile is sourced from PubChem (CID 122558682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).