4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile

C16H21NO2 — CID 64734756

IUPAC4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H21NO2/c1-11-6-12(2)8-14(7-11)19-15-5-4-13(10-17)9-16(15)18-3/h4-5,9,11-12,14H,6-8H2,1-3H3
InChIKeyOPQBGWANEUMBJD-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.77
Rot. Bonds3

About 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile

4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile (PubChem CID 64734756) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
PubChem CID64734756
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OC1CC(C)CC(C)C1
InChIInChI=1S/C16H21NO2/c1-11-6-12(2)8-14(7-11)19-15-5-4-13(10-17)9-16(15)18-3/h4-5,9,11-12,14H,6-8H2,1-3H3
InChIKeyOPQBGWANEUMBJD-UHFFFAOYSA-N
XLogP3.77
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-(oxetan-3-yloxy)benzonitrile
CID 117293213
3-ethoxy-4-(4-methylcyclohexyl)oxybenzonitrile
CID 64749862
4-(2-cyanocyclopentyl)oxy-3-methoxybenzonitrile
CID 43292183
4-amino-3-(3-methylcyclohexyl)oxybenzonitrile
CID 113444310
4-(3,5-dimethylcyclohexyl)oxy-3,5-dimethylbenzonitrile
CID 65456566
3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
3-methoxy-4-[(4-methylcycloheptyl)amino]benzonitrile
CID 104848127
3-methoxy-4-(2-oxooxolan-3-yl)oxybenzonitrile
CID 43176438
3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 82797222
[3-(3,5-dimethylcyclohexyl)oxy-4-methoxyphenyl]methanol
CID 64734954
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile (CID 64734756) is 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile is COc1cc(C#N)ccc1OC1CC(C)CC(C)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile?
The InChIKey is OPQBGWANEUMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-6-12(2)8-14(7-11)19-15-5-4-13(10-17)9-16(15)18-3/h4-5,9,11-12,14H,6-8H2,1-3H3.
What are the key properties of 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile?
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzonitrile is sourced from PubChem (CID 64734756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).