2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile

C12H15NO4 — CID 103375794

IUPAC2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCOc1ccc(C(C#N)OCCO)cc1OC
InChIInChI=1S/C12H15NO4/c1-15-10-4-3-9(7-11(10)16-2)12(8-13)17-6-5-14/h3-4,7,12,14H,5-6H2,1-2H3
InChIKeyYTGUFSOIOWDFSD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.28
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile (PubChem CID 103375794) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
PubChem CID103375794
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
SMILESCOc1ccc(C(C#N)OCCO)cc1OC
InChIInChI=1S/C12H15NO4/c1-15-10-4-3-9(7-11(10)16-2)12(8-13)17-6-5-14/h3-4,7,12,14H,5-6H2,1-2H3
InChIKeyYTGUFSOIOWDFSD-UHFFFAOYSA-N
XLogP1.28
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-hydroxyethoxy)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 103376060
2-(3,4-dimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 13439664
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
CID 92978371
2-(4-fluoro-3-methylphenyl)-2-(3-hydroxypropoxy)acetonitrile
CID 103376524
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
(2S)-2-amino-2-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanol
CID 66515047
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
(2R)-2-[4-[(R)-cyano-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(3,4-dimethoxyphenyl)acetonitrile
CID 28503663

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile (CID 103375794) is 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile is COc1ccc(C(C#N)OCCO)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile?
The InChIKey is YTGUFSOIOWDFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-10-4-3-9(7-11(10)16-2)12(8-13)17-6-5-14/h3-4,7,12,14H,5-6H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile has a molecular weight of 237.25 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile is sourced from PubChem (CID 103375794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).