2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride

C20H25ClNO6- — CID 71533073

IUPAC2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.[Cl-]
InChIInChI=1S/C20H25NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-18-9-5-8-17(24-3)20(18)27-14;/h4-9,14,21H,10-13H2,1-3H3;1H/p-1/t14-;/m0./s1
InChIKeySVIGTXXLLPDUPU-UQKRIMTDSA-M
MW410.87 g/mol
LogP-0.48
Rot. Bonds9

About 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride

2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride (PubChem CID 71533073) has the molecular formula C20H25ClNO6- and a molecular weight of 410.87 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
PubChem CID71533073
Molecular FormulaC20H25ClNO6-
Molecular Weight410.87 g/mol
Exact Mass410.14
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.[Cl-]
InChIInChI=1S/C20H25NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-18-9-5-8-17(24-3)20(18)27-14;/h4-9,14,21H,10-13H2,1-3H3;1H/p-1/t14-;/m0./s1
InChIKeySVIGTXXLLPDUPU-UQKRIMTDSA-M
XLogP-0.48
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N'-(2-methoxyphenyl)propane-1,3-diamine
CID 19079015
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(6-methoxy-2,3-dihydro-1-benzofuran-7-yl)oxy]ethanamine;hydrochloride
CID 71817546
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]ethanamine
CID 11994797
(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
CID 14183462
1-(tert-butylamino)-3-[[3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]oxy]propan-2-ol
CID 10719864
3-(1,3-benzodioxol-4-yloxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propan-1-amine
CID 59144851
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
2-(2,6-dimethoxyphenoxy)-N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]ethanamine
CID 11135150
N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 11037922
2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
CID 25131193
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-5-phenylphenoxy)ethanamine;hydrochloride
CID 11994668
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxy-4-phenylphenoxy)ethanamine;hydrochloride
CID 11994670

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride (CID 71533073) is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride is COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(OC)c2O1.[Cl-].
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride?
The InChIKey is SVIGTXXLLPDUPU-UQKRIMTDSA-M. The full InChI is InChI=1S/C20H25NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-18-9-5-8-17(24-3)20(18)27-14;/h4-9,14,21H,10-13H2,1-3H3;1H/p-1/t14-;/m0./s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride?
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride has a molecular weight of 410.87 g/mol, XLogP of -0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride is sourced from PubChem (CID 71533073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).