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

C16H22N2O — CID 62123204

IUPAC3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC1CCCN(CCOc2cccc(C#N)c2)C1C
InChIInChI=1S/C16H22N2O/c1-13-5-4-8-18(14(13)2)9-10-19-16-7-3-6-15(11-16)12-17/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3
InChIKeyHGCOIQWQRPWZFN-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.06
Rot. Bonds4

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

3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile (PubChem CID 62123204) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
PubChem CID62123204
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile
SMILESCC1CCCN(CCOc2cccc(C#N)c2)C1C
InChIInChI=1S/C16H22N2O/c1-13-5-4-8-18(14(13)2)9-10-19-16-7-3-6-15(11-16)12-17/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3
InChIKeyHGCOIQWQRPWZFN-UHFFFAOYSA-N
XLogP3.06
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzonitrile
CID 62123740
methyl (2R)-1-[3-(3-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97062500
3-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 86953423
3-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethoxy]benzonitrile
CID 61356563
4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]aniline
CID 55040511
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzoic acid
CID 63067439
1-[4-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62413368
3-[3-(2,3-dimethylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 62123024
3-[2-(4-propan-2-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 103714071
3-[2-(2-methylthiomorpholin-4-yl)ethoxy]benzonitrile
CID 115611866
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethoxy]benzonitrile
CID 43288713

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile (CID 62123204) is 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile is CC1CCCN(CCOc2cccc(C#N)c2)C1C.
What is the InChIKey of 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile?
The InChIKey is HGCOIQWQRPWZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-4-8-18(14(13)2)9-10-19-16-7-3-6-15(11-16)12-17/h3,6-7,11,13-14H,4-5,8-10H2,1-2H3.
What are the key properties of 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile?
3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylpiperidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 62123204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).