(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

C22H30NO3+ — CID 2147684

IUPAC(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@H](O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C22H29NO3/c1-17-6-5-7-18(2)22(17)26-13-12-25-16-21(24)15-23-11-10-19-8-3-4-9-20(19)14-23/h3-9,21,24H,10-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyXFFOGMZQYMPZRR-OAQYLSRUSA-O
MW356.49 g/mol
LogP1.70
Rot. Bonds8

About (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (PubChem CID 2147684) has the molecular formula C22H30NO3+ and a molecular weight of 356.49 g/mol. Its IUPAC name is (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
PubChem CID2147684
Molecular FormulaC22H30NO3+
Molecular Weight356.49 g/mol
Exact Mass356.22
IUPAC Name(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@H](O)C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C22H29NO3/c1-17-6-5-7-18(2)22(17)26-13-12-25-16-21(24)15-23-11-10-19-8-3-4-9-20(19)14-23/h3-9,21,24H,10-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyXFFOGMZQYMPZRR-OAQYLSRUSA-O
XLogP1.70
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol with MolForge

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Related Compounds

(2R)-1-propan-2-yloxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2135041
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2195988
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 7024953
(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150300
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-(2,6-dimethylphenoxy)ethoxy]propan-2-ol
CID 7150298
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7424723
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(1R)-1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanol
CID 6954159
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2269433
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethylbenzene
CID 83057558

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The IUPAC name of (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (CID 2147684) is (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is Cc1cccc(C)c1OCCOC[C@H](O)C[NH+]1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The InChIKey is XFFOGMZQYMPZRR-OAQYLSRUSA-O. The full InChI is InChI=1S/C22H29NO3/c1-17-6-5-7-18(2)22(17)26-13-12-25-16-21(24)15-23-11-10-19-8-3-4-9-20(19)14-23/h3-9,21,24H,10-16H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol has a molecular weight of 356.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is sourced from PubChem (CID 2147684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).