1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride

C20H26ClNO2 — CID 2770318

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1.Cl
InChIInChI=1S/C20H25NO2.ClH/c1-15-7-8-20(16(2)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
InChIKeyDJTRQSJNROZKMH-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.52
Rot. Bonds5

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (PubChem CID 2770318) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
PubChem CID2770318
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1.Cl
InChIInChI=1S/C20H25NO2.ClH/c1-15-7-8-20(16(2)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
InChIKeyDJTRQSJNROZKMH-UHFFFAOYSA-N
XLogP3.52
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride (CID 2770318) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is Cc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1.Cl.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is DJTRQSJNROZKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.ClH/c1-15-7-8-20(16(2)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.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 347.89 g/mol, XLogP of 3.52, 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-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 2770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).