3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile

C12H15NO3 — CID 67316257

IUPAC3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
SMILESCOCCOc1cccc(C(O)CC#N)c1
InChIInChI=1S/C12H15NO3/c1-15-7-8-16-11-4-2-3-10(9-11)12(14)5-6-13/h2-4,9,12,14H,5,7-8H2,1H3
InChIKeyIRGHIHUMVLQKBO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.66
Rot. Bonds6

About 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile

3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile (PubChem CID 67316257) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
PubChem CID67316257
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile
SMILESCOCCOc1cccc(C(O)CC#N)c1
InChIInChI=1S/C12H15NO3/c1-15-7-8-16-11-4-2-3-10(9-11)12(14)5-6-13/h2-4,9,12,14H,5,7-8H2,1H3
InChIKeyIRGHIHUMVLQKBO-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-[3-(4-hydroxyhexoxy)phenyl]propanenitrile
CID 174619722
(3R)-3-hydroxy-3-[3-(thiophen-2-ylmethoxy)phenyl]propanenitrile
CID 90406404
1-[3-(2-methoxyethoxymethoxy)phenyl]ethane-1,2-diol
CID 76530110
1-but-3-en-2-yl-3-(2-methoxyethoxy)benzene
CID 57136010
CID 89091922
CID 89091922
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
5-[3-(dimethylamino)phenoxy]-3-hydroxypentanenitrile
CID 112508200
3-hydroxy-4-(3-methoxyphenoxy)butanenitrile
CID 13010437

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile (CID 67316257) is 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile is COCCOc1cccc(C(O)CC#N)c1.
What is the InChIKey of 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile?
The InChIKey is IRGHIHUMVLQKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-15-7-8-16-11-4-2-3-10(9-11)12(14)5-6-13/h2-4,9,12,14H,5,7-8H2,1H3.
What are the key properties of 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile?
3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile has a molecular weight of 221.26 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[3-(2-methoxyethoxy)phenyl]propanenitrile is sourced from PubChem (CID 67316257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).