1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol

C16H23NO2 — CID 110899985

IUPAC1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CC3CCC2C3)cc1
InChIInChI=1S/C16H23NO2/c1-12-2-6-16(7-3-12)19-11-15(18)10-17-9-13-4-5-14(17)8-13/h2-3,6-7,13-15,18H,4-5,8-11H2,1H3
InChIKeyUXDMVTZDCDFPPV-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.22
Rot. Bonds5

About 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol

1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 110899985) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID110899985
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CC3CCC2C3)cc1
InChIInChI=1S/C16H23NO2/c1-12-2-6-16(7-3-12)19-11-15(18)10-17-9-13-4-5-14(17)8-13/h2-3,6-7,13-15,18H,4-5,8-11H2,1H3
InChIKeyUXDMVTZDCDFPPV-UHFFFAOYSA-N
XLogP2.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-3-ol
CID 100835791
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-fluoropropan-2-ol
CID 131005722
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 110877404
1-[2-hydroxy-3-(4-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 110882119
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 58328832
1-[4-(1-adamantyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 53297657
1-(4-methylphenoxy)-3-piperidin-4-ylpropan-2-ol
CID 135249199
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 167550979
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236

Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol (CID 110899985) is 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CN2CC3CCC2C3)cc1.
What is the InChIKey of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is UXDMVTZDCDFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-2-6-16(7-3-12)19-11-15(18)10-17-9-13-4-5-14(17)8-13/h2-3,6-7,13-15,18H,4-5,8-11H2,1H3.
What are the key properties of 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol?
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 261.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 110899985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).