6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol

C13H13NO4 — CID 113229742

IUPAC6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCc1ccoc1)OCO2
InChIInChI=1S/C13H13NO4/c15-11-4-13-12(17-8-18-13)3-10(11)6-14-5-9-1-2-16-7-9/h1-4,7,14-15H,5-6,8H2
InChIKeyARKITTXTLSHOIF-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.00
Rot. Bonds4

About 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol

6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol (PubChem CID 113229742) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
PubChem CID113229742
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCc1ccoc1)OCO2
InChIInChI=1S/C13H13NO4/c15-11-4-13-12(17-8-18-13)3-10(11)6-14-5-9-1-2-16-7-9/h1-4,7,14-15H,5-6,8H2
InChIKeyARKITTXTLSHOIF-UHFFFAOYSA-N
XLogP2.00
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-3-yl)methanamine
CID 113224545
N-(1,3-benzodioxol-4-ylmethyl)-1-(furan-3-yl)methanamine
CID 60980403
2-[(furan-3-ylmethylamino)methyl]-4-methoxyphenol
CID 115627586
6-[(2-methylbutylamino)methyl]-1,3-benzodioxol-5-ol
CID 62692219
6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1,3-benzodioxol-5-ol
CID 63933730
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 55012877
2,6-dibromo-4-[(furan-3-ylmethylamino)methyl]phenol
CID 113224538
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
2-[(6-hydroxy-1,3-benzodioxol-5-yl)methylamino]-N-propylacetamide
CID 55013066
6-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1,3-benzodioxol-5-ol
CID 103275682

Frequently Asked Questions

What is the IUPAC name of 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol (CID 113229742) is 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNCc1ccoc1)OCO2.
What is the InChIKey of 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is ARKITTXTLSHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-11-4-13-12(17-8-18-13)3-10(11)6-14-5-9-1-2-16-7-9/h1-4,7,14-15H,5-6,8H2.
What are the key properties of 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol?
6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 247.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 113229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).