(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane

C14H19NO — CID 53322200

IUPAC(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C14H19NO/c1-10-3-2-4-13(7-10)16-14-8-11-5-6-12(9-14)15-11/h2-4,7,11-12,14-15H,5-6,8-9H2,1H3/t11-,12+,14?
InChIKeyPHOVKMVBVOKTKB-ONXXMXGDSA-N
MW217.31 g/mol
LogP2.66
Rot. Bonds2

About (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane (PubChem CID 53322200) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane
PubChem CID53322200
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane
SMILESCc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1
InChIInChI=1S/C14H19NO/c1-10-3-2-4-13(7-10)16-14-8-11-5-6-12(9-14)15-11/h2-4,7,11-12,14-15H,5-6,8-9H2,1H3/t11-,12+,14?
InChIKeyPHOVKMVBVOKTKB-ONXXMXGDSA-N
XLogP2.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.66
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-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane (CID 53322200) is (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane is Cc1cccc(OC2C[C@H]3CC[C@@H](C2)N3)c1.
What is the InChIKey of (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane?
The InChIKey is PHOVKMVBVOKTKB-ONXXMXGDSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-3-2-4-13(7-10)16-14-8-11-5-6-12(9-14)15-11/h2-4,7,11-12,14-15H,5-6,8-9H2,1H3/t11-,12+,14?.
What are the key properties of (1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(3-methylphenoxy)-8-azabicyclo[3.2.1]octane has a molecular weight of 217.31 g/mol, XLogP of 2.66, 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-methylphenoxy)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 53322200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).