2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile

C17H24N2O — CID 114593257

IUPAC2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC1CC(C)C(C)N(CCOc2ccccc2C#N)C1
InChIInChI=1S/C17H24N2O/c1-13-10-14(2)15(3)19(12-13)8-9-20-17-7-5-4-6-16(17)11-18/h4-7,13-15H,8-10,12H2,1-3H3
InChIKeyBXZYQWKTTJAGQI-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.30
Rot. Bonds4

About 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile

2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile (PubChem CID 114593257) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
PubChem CID114593257
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC1CC(C)C(C)N(CCOc2ccccc2C#N)C1
InChIInChI=1S/C17H24N2O/c1-13-10-14(2)15(3)19(12-13)8-9-20-17-7-5-4-6-16(17)11-18/h4-7,13-15H,8-10,12H2,1-3H3
InChIKeyBXZYQWKTTJAGQI-UHFFFAOYSA-N
XLogP3.30
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]aniline
CID 114592202
2-[4-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]phenyl]acetonitrile
CID 114593266
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-fluoro-3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzonitrile
CID 103275030
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzonitrile
CID 64728582
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 115644348
2-[2-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 154757348
2-[3-(2-methylpyrrolidin-1-yl)propoxy]benzonitrile
CID 54882660
2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile
CID 64744968

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile (CID 114593257) is 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile is CC1CC(C)C(C)N(CCOc2ccccc2C#N)C1.
What is the InChIKey of 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile?
The InChIKey is BXZYQWKTTJAGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-13-10-14(2)15(3)19(12-13)8-9-20-17-7-5-4-6-16(17)11-18/h4-7,13-15H,8-10,12H2,1-3H3.
What are the key properties of 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile?
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 114593257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).