1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol

C17H26N2O2 — CID 60901722

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol
SMILESOC(CNC1CN2CCC1CC2)COCc1ccccc1
InChIInChI=1S/C17H26N2O2/c20-16(13-21-12-14-4-2-1-3-5-14)10-18-17-11-19-8-6-15(17)7-9-19/h1-5,15-18,20H,6-13H2
InChIKeyKSNVGGAPVKLHGD-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.25
Rot. Bonds7

About 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol (PubChem CID 60901722) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol
PubChem CID60901722
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol
SMILESOC(CNC1CN2CCC1CC2)COCc1ccccc1
InChIInChI=1S/C17H26N2O2/c20-16(13-21-12-14-4-2-1-3-5-14)10-18-17-11-19-8-6-15(17)7-9-19/h1-5,15-18,20H,6-13H2
InChIKeyKSNVGGAPVKLHGD-UHFFFAOYSA-N
XLogP1.25
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol (CID 60901722) is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol is OC(CNC1CN2CCC1CC2)COCc1ccccc1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol?
The InChIKey is KSNVGGAPVKLHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-16(13-21-12-14-4-2-1-3-5-14)10-18-17-11-19-8-6-15(17)7-9-19/h1-5,15-18,20H,6-13H2.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol?
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol has a molecular weight of 290.41 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 60901722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).