(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol

C18H20FNO4 — CID 95582652

IUPAC(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol
SMILESO[C@@H](CNCc1cccc2c1OCCO2)COc1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c19-14-4-6-16(7-5-14)24-12-15(21)11-20-10-13-2-1-3-17-18(13)23-9-8-22-17/h1-7,15,20-21H,8-12H2/t15-/m0/s1
InChIKeyIAEYWFHHPKXIRO-HNNXBMFYSA-N
MW333.36 g/mol
LogP2.13
Rot. Bonds7

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol

(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 95582652) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol
PubChem CID95582652
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC Name(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol
SMILESO[C@@H](CNCc1cccc2c1OCCO2)COc1ccc(F)cc1
InChIInChI=1S/C18H20FNO4/c19-14-4-6-16(7-5-14)24-12-15(21)11-20-10-13-2-1-3-17-18(13)23-9-8-22-17/h1-7,15,20-21H,8-12H2/t15-/m0/s1
InChIKeyIAEYWFHHPKXIRO-HNNXBMFYSA-N
XLogP2.13
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol with MolForge

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Related Compounds

(1R)-1-(2,4-difluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethanol
CID 95299073
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methylamino]propan-2-ol
CID 60632821
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
2-(2,2-difluoroethoxy)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 103081223
1-(4-fluorophenoxy)-3-[(4-methyl-3-pyridinyl)methylamino]propan-2-ol
CID 114955427
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
(1S)-1-(3,4-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)ethanol
CID 94779111

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol (CID 95582652) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol is O[C@@H](CNCc1cccc2c1OCCO2)COc1ccc(F)cc1.
What is the InChIKey of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is IAEYWFHHPKXIRO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FNO4/c19-14-4-6-16(7-5-14)24-12-15(21)11-20-10-13-2-1-3-17-18(13)23-9-8-22-17/h1-7,15,20-21H,8-12H2/t15-/m0/s1.
What are the key properties of (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol?
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 333.36 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 95582652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).