3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile

C16H21NO2 — CID 64749862

IUPAC3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OC1CCC(C)CC1
InChIInChI=1S/C16H21NO2/c1-3-18-16-10-13(11-17)6-9-15(16)19-14-7-4-12(2)5-8-14/h6,9-10,12,14H,3-5,7-8H2,1-2H3
InChIKeySFNQTNOGZOTXOH-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.91
Rot. Bonds4

About 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile

3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile (PubChem CID 64749862) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile.

Molecular Properties

Compound Name3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
PubChem CID64749862
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OC1CCC(C)CC1
InChIInChI=1S/C16H21NO2/c1-3-18-16-10-13(11-17)6-9-15(16)19-14-7-4-12(2)5-8-14/h6,9-10,12,14H,3-5,7-8H2,1-2H3
InChIKeySFNQTNOGZOTXOH-UHFFFAOYSA-N
XLogP3.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[3-ethoxy-4-(4-methylcyclohexyl)oxyphenyl]ethanamine
CID 64773825
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
CID 64734756
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015
3-ethoxy-4-(trimethylsilylmethoxy)benzonitrile
CID 56529428
4-ethoxy-3-propylbenzonitrile
CID 142917142
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-ethoxybenzonitrile
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CID 91874360
4-cyclopentyloxy-3-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile?
The IUPAC name of 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile (CID 64749862) is 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile.
What is the SMILES notation for 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile?
The canonical SMILES for 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile is CCOc1cc(C#N)ccc1OC1CCC(C)CC1.
What is the InChIKey of 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile?
The InChIKey is SFNQTNOGZOTXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-18-16-10-13(11-17)6-9-15(16)19-14-7-4-12(2)5-8-14/h6,9-10,12,14H,3-5,7-8H2,1-2H3.
What are the key properties of 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile?
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile is sourced from PubChem (CID 64749862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).