(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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Related Compounds

[(2R,3R)-3-hydroxy-3-phenyl-2H-1,4-benzodioxin-2-yl]methyl-dimethylazanium
CID 786433
2,3-bis[4-(methoxymethoxy)phenyl]-2H-1,4-benzodioxin-3-ol
CID 20735010
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
(2,2-diphenyloxolan-3-yl)methyl-dimethylazanium
CID 171736715
(2S,3S)-2-methyl-3-phenyl-2H-1-benzofuran-3-ol
CID 10633001
(2S,3S,3aS,5S,6S,6aS)-3,6-dimethyl-2,3a,5,6a-tetraphenyl-3,6-dihydrofuro[3,2-b]furan-2,5-diol
CID 15650117
3,3-diphenyl-2-propan-2-ylidene-1,4-benzodioxine
CID 154003113
2-benzyl-3-ethyloxiran-2-ol
CID 141291266
2-hydroxy-3-methyl-2-(4-methylphenyl)-3H-chromen-4-one
CID 57131800
2-ethyl-3-methyl-4-oxo-2H-chromene-3-carboxylic acid
CID 68674193
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
(2R,3R)-2,3-dihydro-1,4-benzodioxine-2,3-diol
CID 853425

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).