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

C16H22N2 — CID 114593236

IUPAC4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCc1ccc(C#N)c(N2CC(C)CC(C)C2C)c1
InChIInChI=1S/C16H22N2/c1-11-5-6-15(9-17)16(8-11)18-10-12(2)7-13(3)14(18)4/h5-6,8,12-14H,7,10H2,1-4H3
InChIKeyXACDCTZSQFCOMB-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.74
Rot. Bonds1

About 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile

4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (PubChem CID 114593236) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
PubChem CID114593236
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
SMILESCc1ccc(C#N)c(N2CC(C)CC(C)C2C)c1
InChIInChI=1S/C16H22N2/c1-11-5-6-15(9-17)16(8-11)18-10-12(2)7-13(3)14(18)4/h5-6,8,12-14H,7,10H2,1-4H3
InChIKeyXACDCTZSQFCOMB-UHFFFAOYSA-N
XLogP3.74
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile (CID 114593236) is 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is Cc1ccc(C#N)c(N2CC(C)CC(C)C2C)c1.
What is the InChIKey of 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
The InChIKey is XACDCTZSQFCOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-11-5-6-15(9-17)16(8-11)18-10-12(2)7-13(3)14(18)4/h5-6,8,12-14H,7,10H2,1-4H3.
What are the key properties of 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile?
4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,3,5-trimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114593236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).