1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol

C25H26BrNO5 — CID 17057526

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
SMILESCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26BrNO5/c1-16-3-5-17(6-4-16)12-27-13-18-9-20(26)25(24(10-18)29-2)30-14-21(28)19-7-8-22-23(11-19)32-15-31-22/h3-11,21,27-28H,12-15H2,1-2H3
InChIKeySONKKDFFHUXRTK-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.90
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol (PubChem CID 17057526) has the molecular formula C25H26BrNO5 and a molecular weight of 500.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
PubChem CID17057526
Molecular FormulaC25H26BrNO5
Molecular Weight500.39 g/mol
Exact Mass499.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
SMILESCOc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H26BrNO5/c1-16-3-5-17(6-4-16)12-27-13-18-9-20(26)25(24(10-18)29-2)30-14-21(28)19-7-8-22-23(11-19)32-15-31-22/h3-11,21,27-28H,12-15H2,1-2H3
InChIKeySONKKDFFHUXRTK-UHFFFAOYSA-N
XLogP4.90
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol with MolForge

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Related Compounds

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-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17057481
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
CID 17057490
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 17057314
2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057568
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057606
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
CID 17057605
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
CID 17057513
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17057529

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol (CID 17057526) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol is COc1cc(CNCc2ccc(C)cc2)cc(Br)c1OCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol?
The InChIKey is SONKKDFFHUXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrNO5/c1-16-3-5-17(6-4-16)12-27-13-18-9-20(26)25(24(10-18)29-2)30-14-21(28)19-7-8-22-23(11-19)32-15-31-22/h3-11,21,27-28H,12-15H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol has a molecular weight of 500.39 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol is sourced from PubChem (CID 17057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).