4-(4-methylpiperidin-3-yl)benzonitrile

C13H16N2 — CID 134389997

IUPAC4-(4-methylpiperidin-3-yl)benzonitrile
SMILESCC1CCNCC1c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2/c1-10-6-7-15-9-13(10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyMXLLLEDQZNSOEX-UHFFFAOYSA-N
MW200.29 g/mol
LogP2.27
Rot. Bonds1

About 4-(4-methylpiperidin-3-yl)benzonitrile

4-(4-methylpiperidin-3-yl)benzonitrile (PubChem CID 134389997) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(4-methylpiperidin-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-methylpiperidin-3-yl)benzonitrile
PubChem CID134389997
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(4-methylpiperidin-3-yl)benzonitrile
SMILESCC1CCNCC1c1ccc(C#N)cc1
InChIInChI=1S/C13H16N2/c1-10-6-7-15-9-13(10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3
InChIKeyMXLLLEDQZNSOEX-UHFFFAOYSA-N
XLogP2.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-3-yl)benzonitrile?
The IUPAC name of 4-(4-methylpiperidin-3-yl)benzonitrile (CID 134389997) is 4-(4-methylpiperidin-3-yl)benzonitrile.
What is the SMILES notation for 4-(4-methylpiperidin-3-yl)benzonitrile?
The canonical SMILES for 4-(4-methylpiperidin-3-yl)benzonitrile is CC1CCNCC1c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-methylpiperidin-3-yl)benzonitrile?
The InChIKey is MXLLLEDQZNSOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-10-6-7-15-9-13(10)12-4-2-11(8-14)3-5-12/h2-5,10,13,15H,6-7,9H2,1H3.
What are the key properties of 4-(4-methylpiperidin-3-yl)benzonitrile?
4-(4-methylpiperidin-3-yl)benzonitrile has a molecular weight of 200.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-3-yl)benzonitrile is sourced from PubChem (CID 134389997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).