N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride

C19H24ClNO4S — CID 10386130

IUPACN-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
SMILESCOc1cccc(OC)c1OCCNCC1CSc2ccccc2O1.Cl
InChIInChI=1S/C19H23NO4S.ClH/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14;/h3-9,14,20H,10-13H2,1-2H3;1H
InChIKeyOWRADFDDJVNMGL-UHFFFAOYSA-N
MW397.92 g/mol
LogP3.65
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride

N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride (PubChem CID 10386130) has the molecular formula C19H24ClNO4S and a molecular weight of 397.92 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
PubChem CID10386130
Molecular FormulaC19H24ClNO4S
Molecular Weight397.92 g/mol
Exact Mass397.11
IUPAC NameN-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
SMILESCOc1cccc(OC)c1OCCNCC1CSc2ccccc2O1.Cl
InChIInChI=1S/C19H23NO4S.ClH/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14;/h3-9,14,20H,10-13H2,1-2H3;1H
InChIKeyOWRADFDDJVNMGL-UHFFFAOYSA-N
XLogP3.65
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

WB 4101
CID 5685
N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzoxathiin-2-methanamine
CID 2325
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-, hydrochloride (1:1)
CID 11957505
Lopac-B-016
CID 6603726
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 13305910
[(S)-1-(2,3-Dihydro-benzo[1,4]oxathiin-2-yl)methyl]-[2-(2,6-dimethoxy-phenoxy)-ethyl]-amine
CID 44390739
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
CID 49797184
N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52947579
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
CID 71449517
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
CID 71458493
Tocris-0946
CID 6603808
2-(2,6-dimethoxyphenoxy)-N-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine
CID 9975723

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride (CID 10386130) is N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride is COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1.Cl.
What is the InChIKey of N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride?
The InChIKey is OWRADFDDJVNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S.ClH/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14;/h3-9,14,20H,10-13H2,1-2H3;1H.
What are the key properties of N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride?
N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride has a molecular weight of 397.92 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzoxathiin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride is sourced from PubChem (CID 10386130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).