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

C19H23ClFNO5 — CID 71458493

IUPAC2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIInChI=1S/C19H22FNO5.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-21-11-13-12-25-17-8-3-5-14(20)18(17)26-13;/h3-8,13,21H,9-12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyGUKQFCSRQQWTQO-ZOWNYOTGSA-N
MW399.85 g/mol
LogP3.07
Rot. Bonds8

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

2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride (PubChem CID 71458493) has the molecular formula C19H23ClFNO5 and a molecular weight of 399.85 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
PubChem CID71458493
Molecular FormulaC19H23ClFNO5
Molecular Weight399.85 g/mol
Exact Mass399.12
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
SMILESCOc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl
InChIInChI=1S/C19H22FNO5.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-21-11-13-12-25-17-8-3-5-14(20)18(17)26-13;/h3-8,13,21H,9-12H2,1-2H3;1H/t13-;/m0./s1
InChIKeyGUKQFCSRQQWTQO-ZOWNYOTGSA-N
XLogP3.07
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride (CID 71458493) is 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride is COc1cccc(OC)c1OCCNC[C@H]1COc2cccc(F)c2O1.Cl.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride?
The InChIKey is GUKQFCSRQQWTQO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H22FNO5.ClH/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-21-11-13-12-25-17-8-3-5-14(20)18(17)26-13;/h3-8,13,21H,9-12H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride?
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride has a molecular weight of 399.85 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 71458493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).