3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile

C15H20N2 — CID 102817556

IUPAC3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCC1CC(C)C(C)N(c2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-11-7-12(2)13(3)17(10-11)15-6-4-5-14(8-15)9-16/h4-6,8,11-13H,7,10H2,1-3H3
InChIKeyYBORIMMQYKYLFJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.43
Rot. Bonds1

About 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile

3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (PubChem CID 102817556) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
PubChem CID102817556
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCC1CC(C)C(C)N(c2cccc(C#N)c2)C1
InChIInChI=1S/C15H20N2/c1-11-7-12(2)13(3)17(10-11)15-6-4-5-14(8-15)9-16/h4-6,8,11-13H,7,10H2,1-3H3
InChIKeyYBORIMMQYKYLFJ-UHFFFAOYSA-N
XLogP3.43
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylazetidin-1-yl)benzonitrile
CID 79686637
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
CID 102819252
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]benzonitrile
CID 103442333
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593236
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzonitrile
CID 60790770
3-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 102816732
4-(2,4-dimethylpyrrolidin-1-yl)benzonitrile
CID 115644097
3-(2,5-diethylpiperazin-1-yl)benzonitrile
CID 102819056
tert-butyl (1S)-5-(3-cyanophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 143666620
3-(3-amino-2-methyl-5-oxopyrrolidin-1-yl)benzonitrile
CID 117022561

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (CID 102817556) is 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is CC1CC(C)C(C)N(c2cccc(C#N)c2)C1.
What is the InChIKey of 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The InChIKey is YBORIMMQYKYLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-11-7-12(2)13(3)17(10-11)15-6-4-5-14(8-15)9-16/h4-6,8,11-13H,7,10H2,1-3H3.
What are the key properties of 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 102817556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).