(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride

C19H24ClNO6 — CID 71454864

IUPAC(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIInChI=1S/C19H23NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-20-11-13-12-25-17-8-3-5-14(21)18(17)26-13;/h3-8,13,20-21H,9-12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyIECDJRLGTAPRLT-ZOWNYOTGSA-N
MW397.86 g/mol
LogP2.64
Rot. Bonds8

About (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride

(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride (PubChem CID 71454864) has the molecular formula C19H24ClNO6 and a molecular weight of 397.86 g/mol. Its IUPAC name is (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride
PubChem CID71454864
Molecular FormulaC19H24ClNO6
Molecular Weight397.86 g/mol
Exact Mass397.13
IUPAC Name(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl
InChIInChI=1S/C19H23NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-20-11-13-12-25-17-8-3-5-14(21)18(17)26-13;/h3-8,13,20-21H,9-12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyIECDJRLGTAPRLT-ZOWNYOTGSA-N
XLogP2.64
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.64
H-Bond Donors ≤ 52
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 (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride?
The IUPAC name of (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride (CID 71454864) is (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride.
What is the SMILES notation for (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride?
The canonical SMILES for (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride is COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(O)c2O1.Cl.
What is the InChIKey of (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride?
The InChIKey is IECDJRLGTAPRLT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H23NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-20-11-13-12-25-17-8-3-5-14(21)18(17)26-13;/h3-8,13,20-21H,9-12H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride?
(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride has a molecular weight of 397.86 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol;hydrochloride is sourced from PubChem (CID 71454864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).