(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium

C17H20NO3+ — CID 5005876

IUPAC(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium
SMILESC[NH+](C)CC1Oc2ccccc2OC1(O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16/h3-11,16,19H,12H2,1-2H3/p+1
InChIKeyQTMIOKJVXMNHMR-UHFFFAOYSA-O
MW286.35 g/mol
LogP0.82
Rot. Bonds3

About (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium

(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium (PubChem CID 5005876) has the molecular formula C17H20NO3+ and a molecular weight of 286.35 g/mol. Its IUPAC name is (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium
PubChem CID5005876
Molecular FormulaC17H20NO3+
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium
SMILESC[NH+](C)CC1Oc2ccccc2OC1(O)c1ccccc1
InChIInChI=1S/C17H19NO3/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16/h3-11,16,19H,12H2,1-2H3/p+1
InChIKeyQTMIOKJVXMNHMR-UHFFFAOYSA-O
XLogP0.82
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium?
The IUPAC name of (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium (CID 5005876) is (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium.
What is the SMILES notation for (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium?
The canonical SMILES for (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium is C[NH+](C)CC1Oc2ccccc2OC1(O)c1ccccc1.
What is the InChIKey of (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium?
The InChIKey is QTMIOKJVXMNHMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19NO3/c1-18(2)12-16-17(19,13-8-4-3-5-9-13)21-15-11-7-6-10-14(15)20-16/h3-11,16,19H,12H2,1-2H3/p+1.
What are the key properties of (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium?
(3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium has a molecular weight of 286.35 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl)methyl-dimethylazanium is sourced from PubChem (CID 5005876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).