6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol

C14H15NO4 — CID 55012877

IUPAC6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCCc1ccco1)OCO2
InChIInChI=1S/C14H15NO4/c16-12-7-14-13(18-9-19-14)6-10(12)8-15-4-3-11-2-1-5-17-11/h1-2,5-7,15-16H,3-4,8-9H2
InChIKeyFNIJISLHXSULKJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.05
Rot. Bonds5

About 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol

6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 55012877) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
PubChem CID55012877
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
SMILESOc1cc2c(cc1CNCCc1ccco1)OCO2
InChIInChI=1S/C14H15NO4/c16-12-7-14-13(18-9-19-14)6-10(12)8-15-4-3-11-2-1-5-17-11/h1-2,5-7,15-16H,3-4,8-9H2
InChIKeyFNIJISLHXSULKJ-UHFFFAOYSA-N
XLogP2.05
TPSA63.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(furan-2-yl)ethylamino]methyl]-5-methoxyphenol
CID 61263621
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343
6-[(hexylamino)methyl]-1,3-benzodioxol-5-ol
CID 55012501
6-[(octylamino)methyl]-1,3-benzodioxol-5-ol
CID 78916444
N-[(2-bromo-5-fluorophenyl)methyl]-2-(furan-2-yl)ethanamine
CID 54907341
6-[(furan-3-ylmethylamino)methyl]-1,3-benzodioxol-5-ol
CID 113229742
N-[(2,5-dichlorophenyl)methyl]-2-(furan-2-yl)ethanamine
CID 65315812
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
methyl 2-[2-[[2-(furan-2-yl)ethylamino]methyl]phenyl]acetate
CID 115461693
N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethylamino)propanamide
CID 109018590
N-[(4-ethylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 43395380
2-(furan-2-yl)-N-[(2-methylquinolin-4-yl)methyl]ethanamine
CID 78942785

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol (CID 55012877) is 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol is Oc1cc2c(cc1CNCCc1ccco1)OCO2.
What is the InChIKey of 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is FNIJISLHXSULKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12-7-14-13(18-9-19-14)6-10(12)8-15-4-3-11-2-1-5-17-11/h1-2,5-7,15-16H,3-4,8-9H2.
What are the key properties of 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol?
6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 261.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(furan-2-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 55012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).