1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol

C19H17BrN2O4 — CID 133305414

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol
SMILESOC(CNc1ccnc2c(Br)cccc12)COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17BrN2O4/c20-15-3-1-2-14-16(6-7-21-19(14)15)22-9-12(23)10-24-13-4-5-17-18(8-13)26-11-25-17/h1-8,12,23H,9-11H2,(H,21,22)
InChIKeyONFOWENPFORSKE-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.58
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol

1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol (PubChem CID 133305414) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol
PubChem CID133305414
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol
SMILESOC(CNc1ccnc2c(Br)cccc12)COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H17BrN2O4/c20-15-3-1-2-14-16(6-7-21-19(14)15)22-9-12(23)10-24-13-4-5-17-18(8-13)26-11-25-17/h1-8,12,23H,9-11H2,(H,21,22)
InChIKeyONFOWENPFORSKE-UHFFFAOYSA-N
XLogP3.58
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
1-(1,3-benzodioxol-5-yloxy)-3-(thieno[2,3-d]pyrimidin-4-ylamino)propan-2-ol
CID 47077160
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]pyridine-4-carboxamide
CID 94796566
(2R)-1-(naphthalen-1-ylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 917554
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol (CID 133305414) is 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol is OC(CNc1ccnc2c(Br)cccc12)COc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol?
The InChIKey is ONFOWENPFORSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c20-15-3-1-2-14-16(6-7-21-19(14)15)22-9-12(23)10-24-13-4-5-17-18(8-13)26-11-25-17/h1-8,12,23H,9-11H2,(H,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol?
1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol has a molecular weight of 417.26 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-[(8-bromoquinolin-4-yl)amino]propan-2-ol is sourced from PubChem (CID 133305414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).