2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol

C29H34N2O2 — CID 67825309

IUPAC2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol
SMILESCN(c1ccccc1OCCO)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-30(25-14-8-9-15-26(25)33-21-20-32)28-24-16-18-31(19-17-24)29(28)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,24,27-29,32H,16-21H2,1H3/t28-,29-/m1/s1
InChIKeyBCWTVELWISNZET-FQLXRVMXSA-N
MW442.60 g/mol
LogP4.79
Rot. Bonds8

About 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol

2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol (PubChem CID 67825309) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol
PubChem CID67825309
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol
SMILESCN(c1ccccc1OCCO)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34N2O2/c1-30(25-14-8-9-15-26(25)33-21-20-32)28-24-16-18-31(19-17-24)29(28)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,24,27-29,32H,16-21H2,1H3/t28-,29-/m1/s1
InChIKeyBCWTVELWISNZET-FQLXRVMXSA-N
XLogP4.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol (CID 67825309) is 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol is CN(c1ccccc1OCCO)[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol?
The InChIKey is BCWTVELWISNZET-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-30(25-14-8-9-15-26(25)33-21-20-32)28-24-16-18-31(19-17-24)29(28)27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-15,24,27-29,32H,16-21H2,1H3/t28-,29-/m1/s1.
What are the key properties of 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol?
2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol has a molecular weight of 442.60 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-methylamino]phenoxy]ethanol is sourced from PubChem (CID 67825309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).