3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile

C12H15NO2 — CID 84778473

IUPAC3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
SMILESCCc1cc(CCC#N)c(O)cc1OC
InChIInChI=1S/C12H15NO2/c1-3-9-7-10(5-4-6-13)11(14)8-12(9)15-2/h7-8,14H,3-5H2,1-2H3
InChIKeyHCRRPNPYCCDJTM-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.42
Rot. Bonds4

About 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile

3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile (PubChem CID 84778473) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
PubChem CID84778473
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile
SMILESCCc1cc(CCC#N)c(O)cc1OC
InChIInChI=1S/C12H15NO2/c1-3-9-7-10(5-4-6-13)11(14)8-12(9)15-2/h7-8,14H,3-5H2,1-2H3
InChIKeyHCRRPNPYCCDJTM-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

2,5-diethyl-4-methoxyphenol
CID 162375149
2-[2-(1-aminocyclopropyl)ethyl]-4-ethyl-5-methoxyphenol
CID 105496630
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
3-(2-hydroxy-5-methoxyphenyl)propanenitrile
CID 130773609
3-(5-fluoro-2-hydroxyphenyl)propanenitrile
CID 130883570
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
2-methoxy-5-propylbenzene-1,4-diol
CID 5314475
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
CID 117315274
4-ethyl-5-methoxy-2-methylsulfanylbenzonitrile
CID 117296522
3-(2-ethylphenyl)propanenitrile
CID 66922465
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile (CID 84778473) is 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile is CCc1cc(CCC#N)c(O)cc1OC.
What is the InChIKey of 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile?
The InChIKey is HCRRPNPYCCDJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-3-9-7-10(5-4-6-13)11(14)8-12(9)15-2/h7-8,14H,3-5H2,1-2H3.
What are the key properties of 3-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile?
3-(5-ethyl-2-hydroxy-4-methoxyphenyl)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-(5-ethyl-2-hydroxy-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 84778473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).