1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol

C17H25NO3 — CID 90335183

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESOC(COC1CCOCC1)CN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO3/c19-16(13-21-17-6-9-20-10-7-17)12-18-8-5-14-3-1-2-4-15(14)11-18/h1-4,16-17,19H,5-13H2
InChIKeyYLDCVARQKVOKOJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.60
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol (PubChem CID 90335183) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
PubChem CID90335183
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESOC(COC1CCOCC1)CN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO3/c19-16(13-21-17-6-9-20-10-7-17)12-18-8-5-14-3-1-2-4-15(14)11-18/h1-4,16-17,19H,5-13H2
InChIKeyYLDCVARQKVOKOJ-UHFFFAOYSA-N
XLogP1.60
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 15925775
(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
CID 97348009
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-cyclohexanol
CID 15925773
1-(benzyloxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol hydrochloride
CID 2882944
1-(benzyloxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 2882945
1-(cyclopentyloxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol hydrochloride
CID 44117049
1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
1-(cyclohexylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335143
1-(cyclopropylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335147
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178
1-(2,3-dihydro-1H-inden-2-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335203
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate
CID 90335261

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol (CID 90335183) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol is OC(COC1CCOCC1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The InChIKey is YLDCVARQKVOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(13-21-17-6-9-20-10-7-17)12-18-8-5-14-3-1-2-4-15(14)11-18/h1-4,16-17,19H,5-13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol is sourced from PubChem (CID 90335183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).