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

C18H27NO3 — CID 90335264

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCCO1)CN1CCc2ccccc2C1
InChIInChI=1S/C18H27NO3/c20-17(13-21-14-18-7-3-4-10-22-18)12-19-9-8-15-5-1-2-6-16(15)11-19/h1-2,5-6,17-18,20H,3-4,7-14H2
InChIKeyXOCZGQQLSMHODH-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.99
Rot. Bonds6

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol (PubChem CID 90335264) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol
PubChem CID90335264
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCCO1)CN1CCc2ccccc2C1
InChIInChI=1S/C18H27NO3/c20-17(13-21-14-18-7-3-4-10-22-18)12-19-9-8-15-5-1-2-6-16(15)11-19/h1-2,5-6,17-18,20H,3-4,7-14H2
InChIKeyXOCZGQQLSMHODH-UHFFFAOYSA-N
XLogP1.99
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967
1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
trans-(1R,2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)cyclohexan-1-ol
CID 15925775
2-[3-(3-Phenylpropoxy)propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 44563682
(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-benzhydryloxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 4963217
1-(benzyloxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 2882945
1-(cyclopentyloxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol (CID 90335264) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol is OC(COCC1CCCCO1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol?
The InChIKey is XOCZGQQLSMHODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c20-17(13-21-14-18-7-3-4-10-22-18)12-19-9-8-15-5-1-2-6-16(15)11-19/h1-2,5-6,17-18,20H,3-4,7-14H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-2-ylmethoxy)propan-2-ol has a molecular weight of 305.42 g/mol, XLogP of 1.99, 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-(oxan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 90335264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).