2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile

C15H20N2 — CID 162438597

IUPAC2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile
SMILESCc1cc(CC2CCN(C)CC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-12-9-14(3-4-15(12)11-16)10-13-5-7-17(2)8-6-13/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyCVWAGKKCAOLVBX-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.75
Rot. Bonds2

About 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile

2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile (PubChem CID 162438597) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile
PubChem CID162438597
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile
SMILESCc1cc(CC2CCN(C)CC2)ccc1C#N
InChIInChI=1S/C15H20N2/c1-12-9-14(3-4-15(12)11-16)10-13-5-7-17(2)8-6-13/h3-4,9,13H,5-8,10H2,1-2H3
InChIKeyCVWAGKKCAOLVBX-UHFFFAOYSA-N
XLogP2.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile (CID 162438597) is 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile is Cc1cc(CC2CCN(C)CC2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile?
The InChIKey is CVWAGKKCAOLVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12-9-14(3-4-15(12)11-16)10-13-5-7-17(2)8-6-13/h3-4,9,13H,5-8,10H2,1-2H3.
What are the key properties of 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile?
2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile has a molecular weight of 228.34 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpiperidin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 162438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).