(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol

C15H18BrNO3 — CID 99820700

IUPAC(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
SMILESC[C@@H](NC[C@]1(O)CCOC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H18BrNO3/c1-10(17-8-15(18)4-5-19-9-15)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10,17-18H,4-5,8-9H2,1H3/t10-,15-/m1/s1
InChIKeyXKTKINUAEFXICG-MEBBXXQBSA-N
MW340.22 g/mol
LogP3.00
Rot. Bonds4

About (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol

(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol (PubChem CID 99820700) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
PubChem CID99820700
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
SMILESC[C@@H](NC[C@]1(O)CCOC1)c1cc2cc(Br)ccc2o1
InChIInChI=1S/C15H18BrNO3/c1-10(17-8-15(18)4-5-19-9-15)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10,17-18H,4-5,8-9H2,1H3/t10-,15-/m1/s1
InChIKeyXKTKINUAEFXICG-MEBBXXQBSA-N
XLogP3.00
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol?
The IUPAC name of (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol (CID 99820700) is (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol is C[C@@H](NC[C@]1(O)CCOC1)c1cc2cc(Br)ccc2o1.
What is the InChIKey of (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol?
The InChIKey is XKTKINUAEFXICG-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(17-8-15(18)4-5-19-9-15)14-7-11-6-12(16)2-3-13(11)20-14/h2-3,6-7,10,17-18H,4-5,8-9H2,1H3/t10-,15-/m1/s1.
What are the key properties of (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol?
(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol has a molecular weight of 340.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 99820700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).