2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile

C17H24N2 — CID 6589491

IUPAC2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@]1(CC#N)Cc1ccccc1
InChIInChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyRNTBUEWRNSUQKM-VYDXJSESSA-N
MW256.39 g/mol
LogP3.49
Rot. Bonds3

About 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile

2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile (PubChem CID 6589491) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
PubChem CID6589491
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC Name2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
SMILESC[C@@H]1CN(C)[C@@H](C)C[C@@]1(CC#N)Cc1ccccc1
InChIInChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/t14-,15+,17+/m1/s1
InChIKeyRNTBUEWRNSUQKM-VYDXJSESSA-N
XLogP3.49
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-benzyl-1,2,5-trimethylpiperidin-4-yl)acetonitrile
CID 5105272
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 7071083
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]ethanamine
CID 7114868
2-[(2S,4S,5R)-4-benzyl-1,2,5-trimethylpiperidin-1-ium-4-yl]acetonitrile
CID 2055289
(2S,4S,5S)-N,N,1,2,5-pentamethyl-4-phenylpiperidin-4-amine
CID 915263
(2S,4S,5S)-1,2,5-trimethyl-N-(2-phenylethyl)-4-prop-2-enylpiperidin-4-amine
CID 796177
(2S,4S,5S)-1,2,5-trimethyl-4-[(4-methylphenyl)methyl]piperidin-4-ol
CID 11871665
(2S,4S,5R)-1,2,5-trimethyl-4-[3-(N-methylanilino)prop-1-ynyl]piperidin-4-ol
CID 7237267
(2R,4R,5S)-1,2,5-trimethyl-4-(2-naphthalen-1-ylethynyl)piperidin-4-ol
CID 92860478
[(2S,4S,5S)-4-ethynyl-1,2,5-trimethylpiperidin-4-yl] benzoate
CID 744308
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
4-amino-1,5-dimethyl-2-phenylpiperidine-4-carbonitrile
CID 577408

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile (CID 6589491) is 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile is C[C@@H]1CN(C)[C@@H](C)C[C@@]1(CC#N)Cc1ccccc1.
What is the InChIKey of 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile?
The InChIKey is RNTBUEWRNSUQKM-VYDXJSESSA-N. The full InChI is InChI=1S/C17H24N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9,11-13H2,1-3H3/t14-,15+,17+/m1/s1.
What are the key properties of 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile?
2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile has a molecular weight of 256.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 6589491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).