1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

C17H25NO3 — CID 90335302

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCO1)CN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO3/c19-16(12-20-13-17-6-3-9-21-17)11-18-8-7-14-4-1-2-5-15(14)10-18/h1-2,4-5,16-17,19H,3,6-13H2
InChIKeyYLEPZIUHNXJWEY-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.60
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 90335302) 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-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID90335302
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCO1)CN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO3/c19-16(12-20-13-17-6-3-9-21-17)11-18-8-7-14-4-1-2-5-15(14)10-18/h1-2,4-5,16-17,19H,3,6-13H2
InChIKeyYLEPZIUHNXJWEY-UHFFFAOYSA-N
XLogP1.60
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 90335302) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol is OC(COCC1CCCO1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is YLEPZIUHNXJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(12-20-13-17-6-3-9-21-17)11-18-8-7-14-4-1-2-5-15(14)10-18/h1-2,4-5,16-17,19H,3,6-13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 1.60, 6 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-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 90335302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).