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

C17H26N2O2 — CID 3056649

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C17H26N2O2/c1-13-4-2-3-5-17(13)21-12-15(20)10-18-16-11-19-8-6-14(16)7-9-19/h2-5,14-16,18,20H,6-12H2,1H3
InChIKeyVTGPFFVYAHZGRO-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.42
Rot. Bonds6

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

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 3056649) 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-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol
PubChem CID3056649
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C17H26N2O2/c1-13-4-2-3-5-17(13)21-12-15(20)10-18-16-11-19-8-6-14(16)7-9-19/h2-5,14-16,18,20H,6-12H2,1H3
InChIKeyVTGPFFVYAHZGRO-UHFFFAOYSA-N
XLogP1.42
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.42
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-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol (CID 3056649) is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OCC(O)CNC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is VTGPFFVYAHZGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-4-2-3-5-17(13)21-12-15(20)10-18-16-11-19-8-6-14(16)7-9-19/h2-5,14-16,18,20H,6-12H2,1H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol?
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 290.41 g/mol, XLogP of 1.42, 6 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-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 3056649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).