2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol

C31H38N2O2 — CID 54051310

IUPAC2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol
SMILESCOc1ccc(C(C)CO)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3
InChIKeyLTBGJXWZYWSBIQ-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.18
Rot. Bonds9

About 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol

2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol (PubChem CID 54051310) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol.

Molecular Properties

Compound Name2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol
PubChem CID54051310
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol
SMILESCOc1ccc(C(C)CO)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3
InChIKeyLTBGJXWZYWSBIQ-UHFFFAOYSA-N
XLogP5.18
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol?
The IUPAC name of 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol (CID 54051310) is 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol.
What is the SMILES notation for 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol?
The canonical SMILES for 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol is COc1ccc(C(C)CO)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol?
The InChIKey is LTBGJXWZYWSBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-22(21-34)26-13-14-28(35-2)27(19-26)20-32-30-25-15-17-33(18-16-25)31(30)29(23-9-5-3-6-10-23)24-11-7-4-8-12-24/h3-14,19,22,25,29-32,34H,15-18,20-21H2,1-2H3.
What are the key properties of 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol?
2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol has a molecular weight of 470.66 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-1-ol is sourced from PubChem (CID 54051310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).