(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol

C20H23NO4 — CID 95576385

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
SMILESO[C@@H](COCc1ccc2c(c1)OCO2)CN1CCCc2ccccc21
InChIInChI=1S/C20H23NO4/c22-17(11-21-9-3-5-16-4-1-2-6-18(16)21)13-23-12-15-7-8-19-20(10-15)25-14-24-19/h1-2,4,6-8,10,17,22H,3,5,9,11-14H2/t17-/m1/s1
InChIKeyVSRRFYMAVGZUSB-QGZVFWFLSA-N
MW341.41 g/mol
LogP2.75
Rot. Bonds6

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol (PubChem CID 95576385) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
PubChem CID95576385
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
SMILESO[C@@H](COCc1ccc2c(c1)OCO2)CN1CCCc2ccccc21
InChIInChI=1S/C20H23NO4/c22-17(11-21-9-3-5-16-4-1-2-6-18(16)21)13-23-12-15-7-8-19-20(10-15)25-14-24-19/h1-2,4,6-8,10,17,22H,3,5,9,11-14H2/t17-/m1/s1
InChIKeyVSRRFYMAVGZUSB-QGZVFWFLSA-N
XLogP2.75
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362
1-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethanamine
CID 16793669
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(3aS,7aR)-2-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51642295
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-2-ol
CID 32523964
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991698
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
3-[3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]-1-methylimidazolidine-2,4-dione
CID 42896084
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-ethylhexoxy)propan-2-ol
CID 143232672

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol (CID 95576385) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol is O[C@@H](COCc1ccc2c(c1)OCO2)CN1CCCc2ccccc21.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol?
The InChIKey is VSRRFYMAVGZUSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO4/c22-17(11-21-9-3-5-16-4-1-2-6-18(16)21)13-23-12-15-7-8-19-20(10-15)25-14-24-19/h1-2,4,6-8,10,17,22H,3,5,9,11-14H2/t17-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol has a molecular weight of 341.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,4-dihydro-2H-quinolin-1-yl)propan-2-ol is sourced from PubChem (CID 95576385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).