(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium

C18H20NO2+ — CID 6943811

IUPAC(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12
InChIInChI=1S/C18H19NO2/c1-19(2)12-16-15-11-14(10-13-6-4-3-5-7-13)21-18(15)9-8-17(16)20/h3-9,11,20H,10,12H2,1-2H3/p+1
InChIKeyIIHQWGVGNVVDIB-UHFFFAOYSA-O
MW282.36 g/mol
LogP2.37
Rot. Bonds4

About (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium

(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium (PubChem CID 6943811) has the molecular formula C18H20NO2+ and a molecular weight of 282.36 g/mol. Its IUPAC name is (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium
PubChem CID6943811
Molecular FormulaC18H20NO2+
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium
SMILESC[NH+](C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12
InChIInChI=1S/C18H19NO2/c1-19(2)12-16-15-11-14(10-13-6-4-3-5-7-13)21-18(15)9-8-17(16)20/h3-9,11,20H,10,12H2,1-2H3/p+1
InChIKeyIIHQWGVGNVVDIB-UHFFFAOYSA-O
XLogP2.37
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium?
The IUPAC name of (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium (CID 6943811) is (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium.
What is the SMILES notation for (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium?
The canonical SMILES for (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium is C[NH+](C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12.
What is the InChIKey of (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium?
The InChIKey is IIHQWGVGNVVDIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NO2/c1-19(2)12-16-15-11-14(10-13-6-4-3-5-7-13)21-18(15)9-8-17(16)20/h3-9,11,20H,10,12H2,1-2H3/p+1.
What are the key properties of (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium?
(2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium has a molecular weight of 282.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-5-hydroxy-1-benzofuran-4-yl)methyl-dimethylazanium is sourced from PubChem (CID 6943811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).