3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

C23H29NO — CID 16757050

IUPAC3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22+,23-/m0/s1
InChIKeyFJRARMQVERMSNJ-NMNUPHIUSA-N
MW335.49 g/mol
LogP4.77
Rot. Bonds4

About 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol

3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (PubChem CID 16757050) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.

Molecular Properties

Compound Name3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
PubChem CID16757050
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
SMILESC[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIInChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22+,23-/m0/s1
InChIKeyFJRARMQVERMSNJ-NMNUPHIUSA-N
XLogP4.77
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The IUPAC name of 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol (CID 16757050) is 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol.
What is the SMILES notation for 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The canonical SMILES for 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1.
What is the InChIKey of 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
The InChIKey is FJRARMQVERMSNJ-NMNUPHIUSA-N. The full InChI is InChI=1S/C23H29NO/c1-18-22-11-6-13-23(18,20-9-5-10-21(25)17-20)14-16-24(22)15-12-19-7-3-2-4-8-19/h2-5,7-10,17-18,22,25H,6,11-16H2,1H3/t18-,22+,23-/m0/s1.
What are the key properties of 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol?
3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol has a molecular weight of 335.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S,9R)-9-methyl-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol is sourced from PubChem (CID 16757050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).