3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile

C17H24N2 — CID 83913156

IUPAC3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile
SMILESC[C@@H]1CC(CCC#N)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C17H24N2/c1-14-11-17(9-6-10-18)12-15(2)19(14)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,6,9,11-13H2,1-2H3/t14-,15+,17?
InChIKeyBLJQQXSAMRHCBH-FKEKPDDDSA-N
MW256.39 g/mol
LogP3.98
Rot. Bonds4

About 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile

3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile (PubChem CID 83913156) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile
PubChem CID83913156
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile
SMILESC[C@@H]1CC(CCC#N)C[C@H](C)N1Cc1ccccc1
InChIInChI=1S/C17H24N2/c1-14-11-17(9-6-10-18)12-15(2)19(14)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,6,9,11-13H2,1-2H3/t14-,15+,17?
InChIKeyBLJQQXSAMRHCBH-FKEKPDDDSA-N
XLogP3.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
CID 10039279
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
1-benzyl-2,4,6-trimethylpiperazine;ethane
CID 145145850
(2R,3S,4R,6S)-1-benzyl-2,4,6-trimethylpiperidin-3-amine
CID 124710393
(2S,3S,4S,6R)-1-benzyl-2,3,6-trimethylpiperidin-4-amine
CID 95242050
(1R,2R,4R,6S)-3-benzyl-2,4-dimethyl-7-oxa-3-azabicyclo[4.1.0]heptane
CID 124747563
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
CID 11118591
3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile
CID 122220810
1-benzyl-2,6-dimethyl-4-(sulfanylmethyl)piperidin-3-ol
CID 130863871
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
(4S)-1-benzyl-2,4-dimethylpyrrolidine
CID 118651465

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile?
The IUPAC name of 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile (CID 83913156) is 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile?
The canonical SMILES for 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile is C[C@@H]1CC(CCC#N)C[C@H](C)N1Cc1ccccc1.
What is the InChIKey of 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile?
The InChIKey is BLJQQXSAMRHCBH-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H24N2/c1-14-11-17(9-6-10-18)12-15(2)19(14)13-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,6,9,11-13H2,1-2H3/t14-,15+,17?.
What are the key properties of 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile?
3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile has a molecular weight of 256.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile is sourced from PubChem (CID 83913156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).