(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane

C20H21NO2 — CID 163734591

IUPAC(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane
SMILESc1ccc(Oc2cccc(OC34C[C@H]5CCC[C@@H](C3)N54)c2)cc1
InChIInChI=1S/C20H21NO2/c1-2-8-17(9-3-1)22-18-10-5-11-19(12-18)23-20-13-15-6-4-7-16(14-20)21(15)20/h1-3,5,8-12,15-16H,4,6-7,13-14H2/t15-,16+,20?
InChIKeyLCMGWBISPMCVGC-NYTJIUQPSA-N
MW307.39 g/mol
LogP4.58
Rot. Bonds4

About (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane

(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane (PubChem CID 163734591) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane.

Molecular Properties

Compound Name(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane
PubChem CID163734591
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane
SMILESc1ccc(Oc2cccc(OC34C[C@H]5CCC[C@@H](C3)N54)c2)cc1
InChIInChI=1S/C20H21NO2/c1-2-8-17(9-3-1)22-18-10-5-11-19(12-18)23-20-13-15-6-4-7-16(14-20)21(15)20/h1-3,5,8-12,15-16H,4,6-7,13-14H2/t15-,16+,20?
InChIKeyLCMGWBISPMCVGC-NYTJIUQPSA-N
XLogP4.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-cyclopentyl-3-phenoxyaniline
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sodium 3-(3-phenoxyphenoxy)phenolate
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(3-phenoxyphenyl) sulfate
CID 59815390
CID 159259752
CID 159259752
iron;phenoxybenzene
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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane?
The IUPAC name of (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane (CID 163734591) is (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane.
What is the SMILES notation for (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane?
The canonical SMILES for (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane is c1ccc(Oc2cccc(OC34C[C@H]5CCC[C@@H](C3)N54)c2)cc1.
What is the InChIKey of (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane?
The InChIKey is LCMGWBISPMCVGC-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-8-17(9-3-1)22-18-10-5-11-19(12-18)23-20-13-15-6-4-7-16(14-20)21(15)20/h1-3,5,8-12,15-16H,4,6-7,13-14H2/t15-,16+,20?.
What are the key properties of (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane?
(1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane has a molecular weight of 307.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-phenoxyphenoxy)-9-azatricyclo[3.3.1.03,9]nonane is sourced from PubChem (CID 163734591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).