3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile

C17H23NO2 — CID 79127886

IUPAC3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2cccc(COC)c2)C1
InChIInChI=1S/C17H23NO2/c1-3-13-7-8-17(10-13,12-18)16(19)15-6-4-5-14(9-15)11-20-2/h4-6,9,13,16,19H,3,7-8,10-11H2,1-2H3
InChIKeyPWOBAOBJSYOEIF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.59
Rot. Bonds5

About 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile

3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile (PubChem CID 79127886) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
PubChem CID79127886
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2cccc(COC)c2)C1
InChIInChI=1S/C17H23NO2/c1-3-13-7-8-17(10-13,12-18)16(19)15-6-4-5-14(9-15)11-20-2/h4-6,9,13,16,19H,3,7-8,10-11H2,1-2H3
InChIKeyPWOBAOBJSYOEIF-UHFFFAOYSA-N
XLogP3.59
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The IUPAC name of 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile (CID 79127886) is 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2cccc(COC)c2)C1.
What is the InChIKey of 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
The InChIKey is PWOBAOBJSYOEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-13-7-8-17(10-13,12-18)16(19)15-6-4-5-14(9-15)11-20-2/h4-6,9,13,16,19H,3,7-8,10-11H2,1-2H3.
What are the key properties of 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile?
3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[hydroxy-[3-(methoxymethyl)phenyl]methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79127886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).