4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile

C18H25NO2 — CID 103466436

IUPAC4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)(COC)c2ccccc2)CC1
InChIInChI=1S/C18H25NO2/c1-3-15-9-11-17(13-19,12-10-15)18(20,14-21-2)16-7-5-4-6-8-16/h4-8,15,20H,3,9-12,14H2,1-2H3
InChIKeyUYFKHNMYGQFBDR-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.63
Rot. Bonds5

About 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile

4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile (PubChem CID 103466436) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
PubChem CID103466436
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)(COC)c2ccccc2)CC1
InChIInChI=1S/C18H25NO2/c1-3-15-9-11-17(13-19,12-10-15)18(20,14-21-2)16-7-5-4-6-8-16/h4-8,15,20H,3,9-12,14H2,1-2H3
InChIKeyUYFKHNMYGQFBDR-UHFFFAOYSA-N
XLogP3.63
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 103466442
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
CID 79116035
4-ethyl-1-(4-hydroxy-2,6-dimethylheptan-4-yl)cyclohexane-1-carbonitrile
CID 114867132
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
1-(1-hydroxy-1-thiophen-2-ylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130211

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile (CID 103466436) is 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)(COC)c2ccccc2)CC1.
What is the InChIKey of 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile?
The InChIKey is UYFKHNMYGQFBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-15-9-11-17(13-19,12-10-15)18(20,14-21-2)16-7-5-4-6-8-16/h4-8,15,20H,3,9-12,14H2,1-2H3.
What are the key properties of 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile?
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile has a molecular weight of 287.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 103466436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).