3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile

C16H22N2 — CID 104967466

IUPAC3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
SMILESC[C@@H]1CCC[C@H](C)N1CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-13-7-6-8-14(2)18(13)12-16(11-17)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,12H2,1-2H3/t13-,14+,16?
InChIKeyWRCFZZMVTDMNLH-MZBDJJRSSA-N
MW242.37 g/mol
LogP3.56
Rot. Bonds3

About 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile

3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile (PubChem CID 104967466) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
PubChem CID104967466
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile
SMILESC[C@@H]1CCC[C@H](C)N1CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-13-7-6-8-14(2)18(13)12-16(11-17)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,12H2,1-2H3/t13-,14+,16?
InChIKeyWRCFZZMVTDMNLH-MZBDJJRSSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
CID 83228008
3-[(3-methylcyclohexyl)amino]-2-phenylpropanenitrile
CID 64538839
3-[(2,3-dimethylcyclohexyl)amino]-2-phenylpropanenitrile
CID 64533581
3-(3-ethylpiperidin-1-yl)-2-phenylpropanenitrile
CID 64536940
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylpropanenitrile
CID 102883433
(2R,6S)-2,6-dimethyl-1-(2-methyl-3-phenylpropyl)piperidine
CID 70416000
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
CID 64537868
3-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylpropanenitrile
CID 115302064
3-(cyclobutylmethylamino)-2-phenylpropanenitrile
CID 64538638
3-(2-methyl-3-oxopiperazin-1-yl)-2-phenylpropanenitrile
CID 64537557
ethane;2-phenylbutanenitrile
CID 91343198
1-(2-cyano-2-phenylethyl)piperidine-4-carboxamide
CID 64535939

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile?
The IUPAC name of 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile (CID 104967466) is 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile is C[C@@H]1CCC[C@H](C)N1CC(C#N)c1ccccc1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile?
The InChIKey is WRCFZZMVTDMNLH-MZBDJJRSSA-N. The full InChI is InChI=1S/C16H22N2/c1-13-7-6-8-14(2)18(13)12-16(11-17)15-9-4-3-5-10-15/h3-5,9-10,13-14,16H,6-8,12H2,1-2H3/t13-,14+,16?.
What are the key properties of 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile?
3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-phenylpropanenitrile is sourced from PubChem (CID 104967466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).