3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile

C16H21NO2 — CID 70064225

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(CC(C)C#N)cc1OC1CCCC1
InChIInChI=1S/C16H21NO2/c1-12(11-17)9-13-7-8-15(18-2)16(10-13)19-14-5-3-4-6-14/h7-8,10,12,14H,3-6,9H2,1-2H3
InChIKeyTYDSUHJGIGUGQG-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.72
Rot. Bonds5

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile

3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 70064225) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
PubChem CID70064225
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1ccc(CC(C)C#N)cc1OC1CCCC1
InChIInChI=1S/C16H21NO2/c1-12(11-17)9-13-7-8-15(18-2)16(10-13)19-14-5-3-4-6-14/h7-8,10,12,14H,3-6,9H2,1-2H3
InChIKeyTYDSUHJGIGUGQG-UHFFFAOYSA-N
XLogP3.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-cyclopentyloxy-4-methoxyphenyl)acetonitrile;hydrochloride
CID 172691211
(3-cyclopentyloxy-4-methoxyphenyl)methylhydrazine
CID 143235659
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
1-(3-cyclobutyloxy-4-methoxyphenyl)-N-methoxymethanamine
CID 117346957
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-ol
CID 115005708
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-amine
CID 117446741
(1R)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 24955185
1-[(3-cyclobutyloxy-4-methoxyphenyl)methyl]cyclopropan-1-ol
CID 117374029
1,3-dichloro-2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]benzene
CID 21221257
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1,2-oxazol-5-amine
CID 67811905
2-cyclopentyloxy-1-methoxy-4-methylbenzene;ethane
CID 142884364

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile (CID 70064225) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile is COc1ccc(CC(C)C#N)cc1OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is TYDSUHJGIGUGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(11-17)9-13-7-8-15(18-2)16(10-13)19-14-5-3-4-6-14/h7-8,10,12,14H,3-6,9H2,1-2H3.
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile?
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 70064225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).