(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane

C17H25NO — CID 58878572

IUPAC(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane
SMILESCc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)cc(C)c1C
InChIInChI=1S/C17H25NO/c1-11-7-16(8-12(2)13(11)3)19-17-9-14-5-4-6-15(10-17)18-14/h7-8,14-15,17-18H,4-6,9-10H2,1-3H3/t14-,15+,17?
InChIKeyVJFDUEDIHYNSLW-FKEKPDDDSA-N
MW259.39 g/mol
LogP3.66
Rot. Bonds2

About (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane

(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane (PubChem CID 58878572) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane
PubChem CID58878572
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane
SMILESCc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)cc(C)c1C
InChIInChI=1S/C17H25NO/c1-11-7-16(8-12(2)13(11)3)19-17-9-14-5-4-6-15(10-17)18-14/h7-8,14-15,17-18H,4-6,9-10H2,1-3H3/t14-,15+,17?
InChIKeyVJFDUEDIHYNSLW-FKEKPDDDSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane (CID 58878572) is (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane is Cc1cc(OC2C[C@H]3CCC[C@@H](C2)N3)cc(C)c1C.
What is the InChIKey of (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane?
The InChIKey is VJFDUEDIHYNSLW-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H25NO/c1-11-7-16(8-12(2)13(11)3)19-17-9-14-5-4-6-15(10-17)18-14/h7-8,14-15,17-18H,4-6,9-10H2,1-3H3/t14-,15+,17?.
What are the key properties of (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane?
(1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane has a molecular weight of 259.39 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3,4,5-trimethylphenoxy)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 58878572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).