2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile

C17H24N2O2 — CID 90672670

IUPAC2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile
SMILESCOc1cc(C2CC(CC#N)CN(C)C2)c(OC)cc1C
InChIInChI=1S/C17H24N2O2/c1-12-7-17(21-4)15(9-16(12)20-3)14-8-13(5-6-18)10-19(2)11-14/h7,9,13-14H,5,8,10-11H2,1-4H3
InChIKeyTXTHXGMNWBGCOS-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.96
Rot. Bonds4

About 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile

2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile (PubChem CID 90672670) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile
PubChem CID90672670
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile
SMILESCOc1cc(C2CC(CC#N)CN(C)C2)c(OC)cc1C
InChIInChI=1S/C17H24N2O2/c1-12-7-17(21-4)15(9-16(12)20-3)14-8-13(5-6-18)10-19(2)11-14/h7,9,13-14H,5,8,10-11H2,1-4H3
InChIKeyTXTHXGMNWBGCOS-UHFFFAOYSA-N
XLogP2.96
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile?
The IUPAC name of 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile (CID 90672670) is 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile is COc1cc(C2CC(CC#N)CN(C)C2)c(OC)cc1C.
What is the InChIKey of 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile?
The InChIKey is TXTHXGMNWBGCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-7-17(21-4)15(9-16(12)20-3)14-8-13(5-6-18)10-19(2)11-14/h7,9,13-14H,5,8,10-11H2,1-4H3.
What are the key properties of 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile?
2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dimethoxy-4-methylphenyl)-1-methylpiperidin-3-yl]acetonitrile is sourced from PubChem (CID 90672670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).