2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol

C18H27NO2 — CID 110539076

IUPAC2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(C)COc1ccccc1CC1C(O)C2CCN1CC2
InChIInChI=1S/C18H27NO2/c1-13(2)12-21-17-6-4-3-5-15(17)11-16-18(20)14-7-9-19(16)10-8-14/h3-6,13-14,16,18,20H,7-12H2,1-2H3
InChIKeyHXTWTCJVOOUNJM-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.72
Rot. Bonds5

About 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol

2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 110539076) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID110539076
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(C)COc1ccccc1CC1C(O)C2CCN1CC2
InChIInChI=1S/C18H27NO2/c1-13(2)12-21-17-6-4-3-5-15(17)11-16-18(20)14-7-9-19(16)10-8-14/h3-6,13-14,16,18,20H,7-12H2,1-2H3
InChIKeyHXTWTCJVOOUNJM-UHFFFAOYSA-N
XLogP2.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[[2-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methyl]ethanamine
CID 54794563
1-[2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]ethyl]-4-[[2-(2-methylpropoxy)phenyl]methyl]piperazine
CID 95788805
1-[2-(2-methylpropoxy)phenyl]propan-2-ol
CID 82161419
4-[3-[2-(2-methylpropoxy)phenyl]propyl]morpholine
CID 170870421
1-(2-methylpropoxy)-2-[2-[2-[2-(2-methylpropoxy)phenyl]ethoxy]ethyl]benzene
CID 141096920
2-[(3-butoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110539080
2-[(3-bromo-4-propoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 110535509
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
3-[2-(2-methylpropoxy)phenyl]propanoic acid
CID 82161462
(3aR,7aR)-N-[2-(2-methylpropoxy)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 100705765
4-ethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384019
1-[[2-(2-methylpropoxy)phenyl]methyl]-2-phenylhydrazine
CID 169385411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 110539076) is 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol is CC(C)COc1ccccc1CC1C(O)C2CCN1CC2.
What is the InChIKey of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is HXTWTCJVOOUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)12-21-17-6-4-3-5-15(17)11-16-18(20)14-7-9-19(16)10-8-14/h3-6,13-14,16,18,20H,7-12H2,1-2H3.
What are the key properties of 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol?
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 289.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropoxy)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 110539076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).