[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium

C20H28N2O3+2 — CID 9450739

IUPAC[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2ccc3c(c2)OCCO3)[NH+](C)C)c1
InChIInChI=1S/C20H26N2O3/c1-22(2)18(16-5-4-6-17(12-16)23-3)14-21-13-15-7-8-19-20(11-15)25-10-9-24-19/h4-8,11-12,18,21H,9-10,13-14H2,1-3H3/p+2/t18-/m1/s1
InChIKeyUNVCHYRUXLMPTJ-GOSISDBHSA-P
MW344.46 g/mol
LogP0.42
Rot. Bonds7

About [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9450739) has the molecular formula C20H28N2O3+2 and a molecular weight of 344.46 g/mol. Its IUPAC name is [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9450739
Molecular FormulaC20H28N2O3+2
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2ccc3c(c2)OCCO3)[NH+](C)C)c1
InChIInChI=1S/C20H26N2O3/c1-22(2)18(16-5-4-6-17(12-16)23-3)14-21-13-15-7-8-19-20(11-15)25-10-9-24-19/h4-8,11-12,18,21H,9-10,13-14H2,1-3H3/p+2/t18-/m1/s1
InChIKeyUNVCHYRUXLMPTJ-GOSISDBHSA-P
XLogP0.42
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium with MolForge

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Related Compounds

[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methoxyphenyl)ethanol
CID 61087862
6-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 61096093
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110663406
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18114855
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 60945047
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-methoxy-2-(3-methoxyphenyl)ethyl]oxamide
CID 90623597
2-(4-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 60799315

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium (CID 9450739) is [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium is COc1cccc([C@@H](C[NH2+]Cc2ccc3c(c2)OCCO3)[NH+](C)C)c1.
What is the InChIKey of [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is UNVCHYRUXLMPTJ-GOSISDBHSA-P. The full InChI is InChI=1S/C20H26N2O3/c1-22(2)18(16-5-4-6-17(12-16)23-3)14-21-13-15-7-8-19-20(11-15)25-10-9-24-19/h4-8,11-12,18,21H,9-10,13-14H2,1-3H3/p+2/t18-/m1/s1.
What are the key properties of [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 344.46 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9450739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).