1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C14H19NO2 — CID 170117178

IUPAC1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCCOc1cc(C23CNC(CO2)C3)ccc1C
InChIInChI=1S/C14H19NO2/c1-3-16-13-6-11(5-4-10(13)2)14-7-12(8-17-14)15-9-14/h4-6,12,15H,3,7-9H2,1-2H3
InChIKeyJMTKEORBXVSSMM-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.98
Rot. Bonds3

About 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane

1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 170117178) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID170117178
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCCOc1cc(C23CNC(CO2)C3)ccc1C
InChIInChI=1S/C14H19NO2/c1-3-16-13-6-11(5-4-10(13)2)14-7-12(8-17-14)15-9-14/h4-6,12,15H,3,7-9H2,1-2H3
InChIKeyJMTKEORBXVSSMM-UHFFFAOYSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 170117178) is 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CCOc1cc(C23CNC(CO2)C3)ccc1C.
What is the InChIKey of 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is JMTKEORBXVSSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-16-13-6-11(5-4-10(13)2)14-7-12(8-17-14)15-9-14/h4-6,12,15H,3,7-9H2,1-2H3.
What are the key properties of 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 233.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylphenyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 170117178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).