9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

C17H23NO2 — CID 62712519

IUPAC9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1cccc(OCCN2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C17H23NO2/c1-13-4-2-7-17(10-13)20-9-8-18-14-5-3-6-15(18)12-16(19)11-14/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3
InChIKeyLRWAAVVBKQUVGB-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.96
Rot. Bonds4

About 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one

9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 62712519) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID62712519
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one
SMILESCc1cccc(OCCN2C3CCCC2CC(=O)C3)c1
InChIInChI=1S/C17H23NO2/c1-13-4-2-7-17(10-13)20-9-8-18-14-5-3-6-15(18)12-16(19)11-14/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3
InChIKeyLRWAAVVBKQUVGB-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 49235633
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
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3-methyl-2-[2-(3-methylphenoxy)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992273
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
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CID 58946190
2-amino-N-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxamide
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CID 94409239

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one (CID 62712519) is 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is Cc1cccc(OCCN2C3CCCC2CC(=O)C3)c1.
What is the InChIKey of 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is LRWAAVVBKQUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-4-2-7-17(10-13)20-9-8-18-14-5-3-6-15(18)12-16(19)11-14/h2,4,7,10,14-15H,3,5-6,8-9,11-12H2,1H3.
What are the key properties of 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one?
9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 273.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-methylphenoxy)ethyl]-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 62712519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).