2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

C20H29NO2 — CID 2930359

IUPAC2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1C
InChIInChI=1S/C20H29NO2/c1-14-7-6-8-17(15(14)2)23-11-18(22)21-13-20(5)10-16(21)9-19(3,4)12-20/h6-8,16H,9-13H2,1-5H3
InChIKeyDYMXMQXDGFPJLF-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.11
Rot. Bonds3

About 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone

2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (PubChem CID 2930359) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
PubChem CID2930359
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone
SMILESCc1cccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1C
InChIInChI=1S/C20H29NO2/c1-14-7-6-8-17(15(14)2)23-11-18(22)21-13-20(5)10-16(21)9-19(3,4)12-20/h6-8,16H,9-13H2,1-5H3
InChIKeyDYMXMQXDGFPJLF-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone (CID 2930359) is 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is Cc1cccc(OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
The InChIKey is DYMXMQXDGFPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14-7-6-8-17(15(14)2)23-11-18(22)21-13-20(5)10-16(21)9-19(3,4)12-20/h6-8,16H,9-13H2,1-5H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone?
2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone has a molecular weight of 315.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanone is sourced from PubChem (CID 2930359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).