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

C20H26ClNO6 — CID 71449517

IUPAC2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
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/t14-;/m0./s1
InChIKeySVIGTXXLLPDUPU-UQKRIMTDSA-N
MW411.88 g/mol
LogP2.94
Rot. Bonds9

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

2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride (PubChem CID 71449517) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
PubChem CID71449517
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
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/t14-;/m0./s1
InChIKeySVIGTXXLLPDUPU-UQKRIMTDSA-N
XLogP2.94
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 52.94
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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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;hydrochloride?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride (CID 71449517) is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride 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;hydrochloride?
The InChIKey is SVIGTXXLLPDUPU-UQKRIMTDSA-N. 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/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;hydrochloride?
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride has a molecular weight of 411.88 g/mol, XLogP of 2.94, 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;hydrochloride is sourced from PubChem (CID 71449517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).