3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile

C17H24N2O — CID 60969988

IUPAC3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
SMILESCC1CCCC(N(C)CCOc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-14-5-3-7-16(11-14)19(2)9-10-20-17-8-4-6-15(12-17)13-18/h4,6,8,12,14,16H,3,5,7,9-11H2,1-2H3
InChIKeyNDBBAWFBFNNXEW-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.45
Rot. Bonds5

About 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile

3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile (PubChem CID 60969988) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
PubChem CID60969988
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile
SMILESCC1CCCC(N(C)CCOc2cccc(C#N)c2)C1
InChIInChI=1S/C17H24N2O/c1-14-5-3-7-16(11-14)19(2)9-10-20-17-8-4-6-15(12-17)13-18/h4,6,8,12,14,16H,3,5,7,9-11H2,1-2H3
InChIKeyNDBBAWFBFNNXEW-UHFFFAOYSA-N
XLogP3.45
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[cyclopropyl(methyl)amino]ethoxy]benzonitrile
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3-[2-[cyclobutylmethyl(ethyl)amino]ethoxy]benzonitrile
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3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
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3-[3-[cyclobutyl(2-hydroxyethyl)amino]propoxy]benzonitrile
CID 102676503
3-[2-(4-methylcyclohexyl)oxyethoxy]benzonitrile
CID 43289475
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[3-[methyl-[(1R,2S)-2-methylsulfonylcyclopentyl]amino]propoxy]benzonitrile
CID 97061253
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzonitrile
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3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile (CID 60969988) is 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile is CC1CCCC(N(C)CCOc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile?
The InChIKey is NDBBAWFBFNNXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14-5-3-7-16(11-14)19(2)9-10-20-17-8-4-6-15(12-17)13-18/h4,6,8,12,14,16H,3,5,7,9-11H2,1-2H3.
What are the key properties of 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile?
3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-(3-methylcyclohexyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 60969988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).