4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile

C15H21NO2 — CID 65253612

IUPAC4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCCC(O)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NO2/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14,17H,4,9-10H2,1-3H3
InChIKeyBQKFEIPQJNMIQR-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.45
Rot. Bonds6

About 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile

4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65253612) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65253612
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCCC(O)c1ccc(OCCC(C)(C)C#N)cc1
InChIInChI=1S/C15H21NO2/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14,17H,4,9-10H2,1-3H3
InChIKeyBQKFEIPQJNMIQR-UHFFFAOYSA-N
XLogP3.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(1R)-1-aminopropyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246951
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
2,2-dimethyl-4-[4-[1-(propylamino)propyl]phenoxy]butanenitrile
CID 65246755
1-(4-butoxyphenyl)propan-1-ol
CID 19979001
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-phenoxybutanenitrile
CID 65251813
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549
1-[4-(1-hydroxypropyl)phenoxy]-2-methylpropan-2-ol
CID 60883807
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
4-[4-(cyanomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253649
4-[4-(chloromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253304

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65253612) is 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile is CCC(O)c1ccc(OCCC(C)(C)C#N)cc1.
What is the InChIKey of 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is BQKFEIPQJNMIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-14(17)12-5-7-13(8-6-12)18-10-9-15(2,3)11-16/h5-8,14,17H,4,9-10H2,1-3H3.
What are the key properties of 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 247.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxypropyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65253612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).