(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

C21H28NO2+ — CID 2195988

IUPAC(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H27NO2/c1-2-5-17-8-10-21(11-9-17)24-16-20(23)15-22-13-12-18-6-3-4-7-19(18)14-22/h3-4,6-11,20,23H,2,5,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyAWEXCMREMRVOFW-FQEVSTJZSA-O
MW326.46 g/mol
LogP2.02
Rot. Bonds7

About (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol

(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (PubChem CID 2195988) has the molecular formula C21H28NO2+ and a molecular weight of 326.46 g/mol. Its IUPAC name is (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
PubChem CID2195988
Molecular FormulaC21H28NO2+
Molecular Weight326.46 g/mol
Exact Mass326.21
IUPAC Name(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
SMILESCCCc1ccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H27NO2/c1-2-5-17-8-10-21(11-9-17)24-16-20(23)15-22-13-12-18-6-3-4-7-19(18)14-22/h3-4,6-11,20,23H,2,5,12-16H2,1H3/p+1/t20-/m0/s1
InChIKeyAWEXCMREMRVOFW-FQEVSTJZSA-O
XLogP2.02
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol with MolForge

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Related Compounds

(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 7024953
(2R)-1-propan-2-yloxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2135041
(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131436
(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2147684
(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]-3-(4-propylphenoxy)propan-2-ol
CID 11909069
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol (CID 2195988) is (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is CCCc1ccc(OC[C@@H](O)C[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
The InChIKey is AWEXCMREMRVOFW-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H27NO2/c1-2-5-17-8-10-21(11-9-17)24-16-20(23)15-22-13-12-18-6-3-4-7-19(18)14-22/h3-4,6-11,20,23H,2,5,12-16H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol?
(2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol has a molecular weight of 326.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-propylphenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol is sourced from PubChem (CID 2195988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).