1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride

C20H25ClNO2- — CID 21237529

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
SMILESCc1ccc(C)c(OCC(O)CN2CCc3ccccc3C2)c1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-15-7-8-16(2)20(11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21;/h3-8,11,19,22H,9-10,12-14H2,1-2H3;1H/p-1
InChIKeyYUVPMXPGNJLPHY-UHFFFAOYSA-M
MW346.88 g/mol
LogP0.11
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride (PubChem CID 21237529) has the molecular formula C20H25ClNO2- and a molecular weight of 346.88 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
PubChem CID21237529
Molecular FormulaC20H25ClNO2-
Molecular Weight346.88 g/mol
Exact Mass346.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
SMILESCc1ccc(C)c(OCC(O)CN2CCc3ccccc3C2)c1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-15-7-8-16(2)20(11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21;/h3-8,11,19,22H,9-10,12-14H2,1-2H3;1H/p-1
InChIKeyYUVPMXPGNJLPHY-UHFFFAOYSA-M
XLogP0.11
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 7689535
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2381510
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-(2,5-dimethylphenoxy)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 30960704
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride (CID 21237529) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride is Cc1ccc(C)c(OCC(O)CN2CCc3ccccc3C2)c1.[Cl-].
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride?
The InChIKey is YUVPMXPGNJLPHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25NO2.ClH/c1-15-7-8-16(2)20(11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21;/h3-8,11,19,22H,9-10,12-14H2,1-2H3;1H/p-1.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride has a molecular weight of 346.88 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride is sourced from PubChem (CID 21237529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).