7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

C11H14BrNO3 — CID 117464914

IUPAC7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCC(N)Cc1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H14BrNO3/c1-6(13)4-7-5-8-11(9(12)10(7)14)16-3-2-15-8/h5-6,14H,2-4,13H2,1H3
InChIKeyQRXMUOFHMNTMJS-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.82
Rot. Bonds2

About 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol

7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 117464914) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID117464914
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCC(N)Cc1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H14BrNO3/c1-6(13)4-7-5-8-11(9(12)10(7)14)16-3-2-15-8/h5-6,14H,2-4,13H2,1H3
InChIKeyQRXMUOFHMNTMJS-UHFFFAOYSA-N
XLogP1.82
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117468288
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
6-(2-aminopropyl)-4-chloro-1,3-benzodioxol-5-ol
CID 117331311
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol (CID 117464914) is 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is CC(N)Cc1cc2c(c(Br)c1O)OCCO2.
What is the InChIKey of 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is QRXMUOFHMNTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-6(13)4-7-5-8-11(9(12)10(7)14)16-3-2-15-8/h5-6,14H,2-4,13H2,1H3.
What are the key properties of 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol?
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 288.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 117464914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).