(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

C19H22NO4+ — CID 7024953

IUPAC(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESO[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H21NO4/c21-16(11-20-8-7-14-3-1-2-4-15(14)10-20)12-22-17-5-6-18-19(9-17)24-13-23-18/h1-6,9,16,21H,7-8,10-13H2/p+1/t16-/m1/s1
InChIKeyWXASRCUYCITQEF-MRXNPFEDSA-O
MW328.39 g/mol
LogP0.80
Rot. Bonds5

About (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (PubChem CID 7024953) has the molecular formula C19H22NO4+ and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
PubChem CID7024953
Molecular FormulaC19H22NO4+
Molecular Weight328.39 g/mol
Exact Mass328.15
IUPAC Name(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESO[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C19H21NO4/c21-16(11-20-8-7-14-3-1-2-4-15(14)10-20)12-22-17-5-6-18-19(9-17)24-13-23-18/h1-6,9,16,21H,7-8,10-13H2/p+1/t16-/m1/s1
InChIKeyWXASRCUYCITQEF-MRXNPFEDSA-O
XLogP0.80
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2195988
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(2,3-dihydro-1H-inden-5-yloxy)propan-2-ol
CID 7157647
(2R)-1-propan-2-yloxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2135041
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 6945119
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (CID 7024953) is (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is O[C@@H](COc1ccc2c(c1)OCO2)C[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The InChIKey is WXASRCUYCITQEF-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21NO4/c21-16(11-20-8-7-14-3-1-2-4-15(14)10-20)12-22-17-5-6-18-19(9-17)24-13-23-18/h1-6,9,16,21H,7-8,10-13H2/p+1/t16-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol has a molecular weight of 328.39 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is sourced from PubChem (CID 7024953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).