1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol

C23H30BrNO5 — CID 17057490

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
SMILESCCCCCCNCc1cc(Br)c(OCC(O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C23H30BrNO5/c1-3-4-5-6-9-25-13-16-10-18(24)23(22(11-16)27-2)28-14-19(26)17-7-8-20-21(12-17)30-15-29-20/h7-8,10-12,19,25-26H,3-6,9,13-15H2,1-2H3
InChIKeyQVVVSRWKYXOMNE-UHFFFAOYSA-N
MW480.40 g/mol
LogP4.97
Rot. Bonds12

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol (PubChem CID 17057490) has the molecular formula C23H30BrNO5 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
PubChem CID17057490
Molecular FormulaC23H30BrNO5
Molecular Weight480.40 g/mol
Exact Mass479.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
SMILESCCCCCCNCc1cc(Br)c(OCC(O)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C23H30BrNO5/c1-3-4-5-6-9-25-13-16-10-18(24)23(22(11-16)27-2)28-14-19(26)17-7-8-20-21(12-17)30-15-29-20/h7-8,10-12,19,25-26H,3-6,9,13-15H2,1-2H3
InChIKeyQVVVSRWKYXOMNE-UHFFFAOYSA-N
XLogP4.97
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
CID 17057526
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)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17057481
2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057568
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]hexan-1-amine
CID 17057376
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-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17057529
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17057235
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol (CID 17057490) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol is CCCCCCNCc1cc(Br)c(OCC(O)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol?
The InChIKey is QVVVSRWKYXOMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO5/c1-3-4-5-6-9-25-13-16-10-18(24)23(22(11-16)27-2)28-14-19(26)17-7-8-20-21(12-17)30-15-29-20/h7-8,10-12,19,25-26H,3-6,9,13-15H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol has a molecular weight of 480.40 g/mol, XLogP of 4.97, 12 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-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol is sourced from PubChem (CID 17057490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).