2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile

C16H19N3 — CID 117021420

IUPAC2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CCC(CC#N)CN1c1ccccc1C#N
InChIInChI=1S/C16H19N3/c1-16(2)9-7-13(8-10-17)12-19(16)15-6-4-3-5-14(15)11-18/h3-6,13H,7-9,12H2,1-2H3
InChIKeyJUOZUAPCDQBGPI-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.47
Rot. Bonds2

About 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile

2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile (PubChem CID 117021420) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
PubChem CID117021420
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile
SMILESCC1(C)CCC(CC#N)CN1c1ccccc1C#N
InChIInChI=1S/C16H19N3/c1-16(2)9-7-13(8-10-17)12-19(16)15-6-4-3-5-14(15)11-18/h3-6,13H,7-9,12H2,1-2H3
InChIKeyJUOZUAPCDQBGPI-UHFFFAOYSA-N
XLogP3.47
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-cyanophenyl)-5,5-dimethylpyrrolidin-3-yl]acetic acid
CID 117018496
2-[1-(2-chlorophenyl)-5,5-dimethylpyrrolidin-3-yl]acetonitrile
CID 117018622
2-[1-(3-bromo-4-methylphenyl)-6,6-dimethylpiperidin-3-yl]acetonitrile
CID 117021410
1-(2-chlorophenyl)-6,6-dimethylpiperidin-3-amine
CID 117021020
2-[1-(2-methoxyphenyl)-6,6-dimethylpiperidin-3-yl]ethanol
CID 117021351
[1-(2-ethoxyphenyl)-6,6-dimethylpiperidin-3-yl]methanamine
CID 117021543
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
2-[1-(2,3-dimethylphenyl)-2,2-dimethylpiperidin-4-yl]acetonitrile
CID 117020501
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 23293075
2-[5,5-dimethyl-1-(3-methylphenyl)pyrrolidin-3-yl]acetonitrile
CID 117018606
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104

Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile?
The IUPAC name of 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile (CID 117021420) is 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile is CC1(C)CCC(CC#N)CN1c1ccccc1C#N.
What is the InChIKey of 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile?
The InChIKey is JUOZUAPCDQBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-16(2)9-7-13(8-10-17)12-19(16)15-6-4-3-5-14(15)11-18/h3-6,13H,7-9,12H2,1-2H3.
What are the key properties of 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile?
2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyanomethyl)-2,2-dimethylpiperidin-1-yl]benzonitrile is sourced from PubChem (CID 117021420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).