3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile

C17H23NO2 — CID 79129266

IUPAC3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccccc2OC)C1
InChIInChI=1S/C17H23NO2/c1-3-13-7-6-10-17(11-13,12-18)16(19)14-8-4-5-9-15(14)20-2/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3
InChIKeyGKOKPNJTMDRAQW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.84
Rot. Bonds4

About 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile

3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 79129266) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID79129266
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(C(O)c2ccccc2OC)C1
InChIInChI=1S/C17H23NO2/c1-3-13-7-6-10-17(11-13,12-18)16(19)14-8-4-5-9-15(14)20-2/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3
InChIKeyGKOKPNJTMDRAQW-UHFFFAOYSA-N
XLogP3.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
3-ethyl-1-[(5-ethylthiophen-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79131786
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136828
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 79136893
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
1-[(5-bromothiophen-3-yl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 112739876
1-[1-benzothiophen-3-yl(hydroxy)methyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136460
1-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-3-ethylcyclohexane-1-carbonitrile
CID 114455022
[1-(aminomethyl)-3-ethylcyclohexyl]-(5-bromo-2-methoxyphenyl)methanol
CID 79126020
1-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-ethylcyclohexane-1-carbonitrile
CID 79124726
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79127886

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile (CID 79129266) is 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile is CCC1CCCC(C#N)(C(O)c2ccccc2OC)C1.
What is the InChIKey of 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is GKOKPNJTMDRAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-13-7-6-10-17(11-13,12-18)16(19)14-8-4-5-9-15(14)20-2/h4-5,8-9,13,16,19H,3,6-7,10-11H2,1-2H3.
What are the key properties of 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile?
3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[hydroxy-(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79129266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).