2-[4-(2-hydroxypropyl)phenoxy]butanenitrile

C13H17NO2 — CID 115495721

IUPAC2-[4-(2-hydroxypropyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CC(C)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-12(9-14)16-13-6-4-11(5-7-13)8-10(2)15/h4-7,10,12,15H,3,8H2,1-2H3
InChIKeyIPLVOHJVYKFZRN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile

2-[4-(2-hydroxypropyl)phenoxy]butanenitrile (PubChem CID 115495721) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxypropyl)phenoxy]butanenitrile
PubChem CID115495721
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[4-(2-hydroxypropyl)phenoxy]butanenitrile
SMILESCCC(C#N)Oc1ccc(CC(C)O)cc1
InChIInChI=1S/C13H17NO2/c1-3-12(9-14)16-13-6-4-11(5-7-13)8-10(2)15/h4-7,10,12,15H,3,8H2,1-2H3
InChIKeyIPLVOHJVYKFZRN-UHFFFAOYSA-N
XLogP2.29
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile?
The IUPAC name of 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile (CID 115495721) is 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile?
The canonical SMILES for 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile is CCC(C#N)Oc1ccc(CC(C)O)cc1.
What is the InChIKey of 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile?
The InChIKey is IPLVOHJVYKFZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-12(9-14)16-13-6-4-11(5-7-13)8-10(2)15/h4-7,10,12,15H,3,8H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile?
2-[4-(2-hydroxypropyl)phenoxy]butanenitrile has a molecular weight of 219.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropyl)phenoxy]butanenitrile is sourced from PubChem (CID 115495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).