3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile

C12H15NO2 — CID 79116482

IUPAC3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
SMILESCC(C)Oc1ccc(C(O)CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13/h3-6,9,12,14H,7H2,1-2H3
InChIKeyONXONUXVDZEHDF-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.42
Rot. Bonds4

About 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile

3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile (PubChem CID 79116482) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
PubChem CID79116482
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile
SMILESCC(C)Oc1ccc(C(O)CC#N)cc1
InChIInChI=1S/C12H15NO2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13/h3-6,9,12,14H,7H2,1-2H3
InChIKeyONXONUXVDZEHDF-UHFFFAOYSA-N
XLogP2.42
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
2-[4-[(1R)-1-hydroxypropyl]phenoxy]propanenitrile
CID 63365561
2-(4-propan-2-yloxyphenyl)sulfanylacetonitrile
CID 116853805
(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
2-(4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanol
CID 61087614
2-cyclopentyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 61086888
2-[2-(2-methoxyethoxy)ethoxy]-1-(4-propan-2-yloxyphenyl)ethanol
CID 104564711
2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 82314145
4-hydroxy-4-(4-methoxyphenyl)-3-methylbutanenitrile
CID 82112748
1-(4-chlorophenyl)-2-(4-propan-2-yloxyanilino)ethanol
CID 60902136
2-(2-hydroxyethylamino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 62586059
1-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 62492213

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile?
The IUPAC name of 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile (CID 79116482) is 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile?
The canonical SMILES for 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile is CC(C)Oc1ccc(C(O)CC#N)cc1.
What is the InChIKey of 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile?
The InChIKey is ONXONUXVDZEHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)15-11-5-3-10(4-6-11)12(14)7-8-13/h3-6,9,12,14H,7H2,1-2H3.
What are the key properties of 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile?
3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile has a molecular weight of 205.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(4-propan-2-yloxyphenyl)propanenitrile is sourced from PubChem (CID 79116482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).