3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol

C13H16BrNO4 — CID 103848371

IUPAC3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
SMILESOC1(CNCc2cc(Br)c3c(c2)OCO3)CCOC1
InChIInChI=1S/C13H16BrNO4/c14-10-3-9(4-11-12(10)19-8-18-11)5-15-6-13(16)1-2-17-7-13/h3-4,15-16H,1-2,5-8H2
InChIKeyKNXDISBDYPIEBZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.42
Rot. Bonds4

About 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol

3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol (PubChem CID 103848371) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
PubChem CID103848371
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
SMILESOC1(CNCc2cc(Br)c3c(c2)OCO3)CCOC1
InChIInChI=1S/C13H16BrNO4/c14-10-3-9(4-11-12(10)19-8-18-11)5-15-6-13(16)1-2-17-7-13/h3-4,15-16H,1-2,5-8H2
InChIKeyKNXDISBDYPIEBZ-UHFFFAOYSA-N
XLogP1.42
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol with MolForge

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Related Compounds

1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115129
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63934545
3-[[(3,5-difluorophenyl)methylamino]methyl]oxolan-3-ol
CID 113338500
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928832
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]oxolan-3-ol
CID 103848442
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759652
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625

Frequently Asked Questions

What is the IUPAC name of 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol (CID 103848371) is 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol is OC1(CNCc2cc(Br)c3c(c2)OCO3)CCOC1.
What is the InChIKey of 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol?
The InChIKey is KNXDISBDYPIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c14-10-3-9(4-11-12(10)19-8-18-11)5-15-6-13(16)1-2-17-7-13/h3-4,15-16H,1-2,5-8H2.
What are the key properties of 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol?
3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol has a molecular weight of 330.18 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 103848371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).