1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride

C22H23BrClNO5S — CID 17057481

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCc2cccs2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C22H22BrNO5S.ClH/c1-26-21-8-14(10-24-11-16-3-2-6-30-16)7-17(23)22(21)27-12-18(25)15-4-5-19-20(9-15)29-13-28-19;/h2-9,18,24-25H,10-13H2,1H3;1H
InChIKeyJANQPQJOONCODS-UHFFFAOYSA-N
MW528.85 g/mol
LogP5.07
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride (PubChem CID 17057481) has the molecular formula C22H23BrClNO5S and a molecular weight of 528.85 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
PubChem CID17057481
Molecular FormulaC22H23BrClNO5S
Molecular Weight528.85 g/mol
Exact Mass527.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
SMILESCOc1cc(CNCc2cccs2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C22H22BrNO5S.ClH/c1-26-21-8-14(10-24-11-16-3-2-6-30-16)7-17(23)22(21)27-12-18(25)15-4-5-19-20(9-15)29-13-28-19;/h2-9,18,24-25H,10-13H2,1H3;1H
InChIKeyJANQPQJOONCODS-UHFFFAOYSA-N
XLogP5.07
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
CID 17057526
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol
CID 17057486
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
CID 17057490
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
CID 17057605
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057606
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
CID 17057513
2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057568
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17057529
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]acetamide
CID 2996906
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride (CID 17057481) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride is COc1cc(CNCc2cccs2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride?
The InChIKey is JANQPQJOONCODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5S.ClH/c1-26-21-8-14(10-24-11-16-3-2-6-30-16)7-17(23)22(21)27-12-18(25)15-4-5-19-20(9-15)29-13-28-19;/h2-9,18,24-25H,10-13H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride has a molecular weight of 528.85 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride is sourced from PubChem (CID 17057481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).