3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C22H27NO — CID 46877850

IUPAC3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2/t20-,22+/m0/s1
InChIKeySLIVZPRINUMYIR-RBBKRZOGSA-N
MW321.46 g/mol
LogP4.52
Rot. Bonds4

About 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 46877850) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID46877850
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESOc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)CC3)c1
InChIInChI=1S/C22H27NO/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2/t20-,22+/m0/s1
InChIKeySLIVZPRINUMYIR-RBBKRZOGSA-N
XLogP4.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
3-[2-(2-phenylethyl)-2-azabicyclo[3.2.1]octan-5-yl]phenol;hydrobromide
CID 71396949
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
3-[8-(hydroxymethyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 139511644
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
CID 73356767
3-[6-(cyclopropylmethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol
CID 3045872
3-(2-prop-2-enyl-2-azabicyclo[4.2.1]nonan-6-yl)phenol
CID 12827431
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(1S,9R)-9-(3-hydroxypropyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 155771773
3-[(1S,12R)-13-(2-phenylethyl)-9,13-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-1-yl]phenol
CID 10409197
3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11235074

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 46877850) is 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is Oc1cccc([C@@]23CCC[C@@H](C2)N(CCc2ccccc2)CC3)c1.
What is the InChIKey of 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is SLIVZPRINUMYIR-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27NO/c24-21-10-4-8-19(16-21)22-12-5-9-20(17-22)23(15-13-22)14-11-18-6-2-1-3-7-18/h1-4,6-8,10,16,20,24H,5,9,11-15,17H2/t20-,22+/m0/s1.
What are the key properties of 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 321.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 46877850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).