4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile

C12H15NO3 — CID 112507925

IUPAC4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile
SMILESCCOc1cccc(OCC(O)CC#N)c1
InChIInChI=1S/C12H15NO3/c1-2-15-11-4-3-5-12(8-11)16-9-10(14)6-7-13/h3-5,8,10,14H,2,6,9H2,1H3
InChIKeyDLHVKUYQOAGDBR-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.74
Rot. Bonds6

About 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile

4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile (PubChem CID 112507925) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile
PubChem CID112507925
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile
SMILESCCOc1cccc(OCC(O)CC#N)c1
InChIInChI=1S/C12H15NO3/c1-2-15-11-4-3-5-12(8-11)16-9-10(14)6-7-13/h3-5,8,10,14H,2,6,9H2,1H3
InChIKeyDLHVKUYQOAGDBR-UHFFFAOYSA-N
XLogP1.74
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-(3-methoxyphenoxy)butanenitrile
CID 13010437
1-(3-ethoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 62338062
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
3-[3-[1-cyanopropan-2-yl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 63225286
(2S)-1-(3-ethoxyphenoxy)propan-2-amine
CID 79002236
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
3-(2-hydroxy-3-phenoxypropoxy)benzonitrile
CID 109414644
1-(3-methylphenoxy)butan-2-ol
CID 13089920
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
5-[3-(dimethylamino)phenoxy]-3-hydroxypentanenitrile
CID 112508200
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
1-(3,4-dimethylphenyl)-2-(3-ethoxyphenoxy)ethanol
CID 62336547

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile?
The IUPAC name of 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile (CID 112507925) is 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile.
What is the SMILES notation for 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile?
The canonical SMILES for 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile is CCOc1cccc(OCC(O)CC#N)c1.
What is the InChIKey of 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile?
The InChIKey is DLHVKUYQOAGDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-15-11-4-3-5-12(8-11)16-9-10(14)6-7-13/h3-5,8,10,14H,2,6,9H2,1H3.
What are the key properties of 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile?
4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxyphenoxy)-3-hydroxybutanenitrile is sourced from PubChem (CID 112507925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).