3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile

C20H22N2O — CID 25263315

IUPAC3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2)cccc1C1CCNCC1
InChIInChI=1S/C20H22N2O/c1-15-19(18-8-10-22-11-9-18)6-3-7-20(15)23-14-17-5-2-4-16(12-17)13-21/h2-7,12,18,22H,8-11,14H2,1H3
InChIKeyPJYBDXYVMLLDMZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.91
Rot. Bonds4

About 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile

3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile (PubChem CID 25263315) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile
PubChem CID25263315
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile
SMILESCc1c(OCc2cccc(C#N)c2)cccc1C1CCNCC1
InChIInChI=1S/C20H22N2O/c1-15-19(18-8-10-22-11-9-18)6-3-7-20(15)23-14-17-5-2-4-16(12-17)13-21/h2-7,12,18,22H,8-11,14H2,1H3
InChIKeyPJYBDXYVMLLDMZ-UHFFFAOYSA-N
XLogP3.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile (CID 25263315) is 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile is Cc1c(OCc2cccc(C#N)c2)cccc1C1CCNCC1.
What is the InChIKey of 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile?
The InChIKey is PJYBDXYVMLLDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-15-19(18-8-10-22-11-9-18)6-3-7-20(15)23-14-17-5-2-4-16(12-17)13-21/h2-7,12,18,22H,8-11,14H2,1H3.
What are the key properties of 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile?
3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-piperidin-4-ylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 25263315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).