2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile

C16H19N3 — CID 11118591

IUPAC2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
SMILESN#CCC1CCCC(CC#N)N1Cc1ccccc1
InChIInChI=1S/C16H19N3/c17-11-9-15-7-4-8-16(10-12-18)19(15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-10,13H2
InChIKeyCDUQSGUVZCNUHK-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.24
Rot. Bonds4

About 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile

2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile (PubChem CID 11118591) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
PubChem CID11118591
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile
SMILESN#CCC1CCCC(CC#N)N1Cc1ccccc1
InChIInChI=1S/C16H19N3/c17-11-9-15-7-4-8-16(10-12-18)19(15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-10,13H2
InChIKeyCDUQSGUVZCNUHK-UHFFFAOYSA-N
XLogP3.24
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2R)-1-benzylpyrrolidin-2-yl]acetonitrile
CID 124565775
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
1-benzyl-2,7-bis(chloromethyl)azepane;hydrochloride
CID 11971663
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)acetonitrile
CID 138522849
2-[(3R)-4-benzylmorpholin-3-yl]acetonitrile
CID 27281589
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]acetonitrile
CID 117028174
9-benzyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 102364241
9-benzyl-3-cycloheptyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171964952
N-[(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine
CID 11859694
(3S)-1-benzylpiperidine-3-carbonitrile
CID 86315096

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile (CID 11118591) is 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile is N#CCC1CCCC(CC#N)N1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile?
The InChIKey is CDUQSGUVZCNUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c17-11-9-15-7-4-8-16(10-12-18)19(15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-10,13H2.
What are the key properties of 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile?
2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-6-(cyanomethyl)piperidin-2-yl]acetonitrile is sourced from PubChem (CID 11118591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).