3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol

C13H20N2O3 — CID 90778866

IUPAC3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol
SMILESCNC1(NC)Cc2cccc(OCCCO)c2O1
InChIInChI=1S/C13H20N2O3/c1-14-13(15-2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-16/h3,5-6,14-16H,4,7-9H2,1-2H3
InChIKeyKTORXYQVJUFGCB-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.48
Rot. Bonds6

About 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol

3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol (PubChem CID 90778866) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol
PubChem CID90778866
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol
SMILESCNC1(NC)Cc2cccc(OCCCO)c2O1
InChIInChI=1S/C13H20N2O3/c1-14-13(15-2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-16/h3,5-6,14-16H,4,7-9H2,1-2H3
InChIKeyKTORXYQVJUFGCB-UHFFFAOYSA-N
XLogP0.48
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol (CID 90778866) is 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol is CNC1(NC)Cc2cccc(OCCCO)c2O1.
What is the InChIKey of 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol?
The InChIKey is KTORXYQVJUFGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-13(15-2)9-10-5-3-6-11(12(10)18-13)17-8-4-7-16/h3,5-6,14-16H,4,7-9H2,1-2H3.
What are the key properties of 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol?
3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-bis(methylamino)-3H-1-benzofuran-7-yl]oxy]propan-1-ol is sourced from PubChem (CID 90778866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).