[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol

C17H27BrN2O5 — CID 168944719

IUPAC[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol
SMILESCOc1cc(CCNC(O)OCCN2CCCOC2)c(OC)cc1Br
InChIInChI=1S/C17H27BrN2O5/c1-22-15-11-14(18)16(23-2)10-13(15)4-5-19-17(21)25-9-7-20-6-3-8-24-12-20/h10-11,17,19,21H,3-9,12H2,1-2H3
InChIKeyWMGFNGLHIWQDLY-UHFFFAOYSA-N
MW419.32 g/mol
LogP1.57
Rot. Bonds10

About [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol

[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol (PubChem CID 168944719) has the molecular formula C17H27BrN2O5 and a molecular weight of 419.32 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol
PubChem CID168944719
Molecular FormulaC17H27BrN2O5
Molecular Weight419.32 g/mol
Exact Mass418.11
IUPAC Name[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol
SMILESCOc1cc(CCNC(O)OCCN2CCCOC2)c(OC)cc1Br
InChIInChI=1S/C17H27BrN2O5/c1-22-15-11-14(18)16(23-2)10-13(15)4-5-19-17(21)25-9-7-20-6-3-8-24-12-20/h10-11,17,19,21H,3-9,12H2,1-2H3
InChIKeyWMGFNGLHIWQDLY-UHFFFAOYSA-N
XLogP1.57
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol?
The IUPAC name of [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol (CID 168944719) is [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol.
What is the SMILES notation for [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol?
The canonical SMILES for [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol is COc1cc(CCNC(O)OCCN2CCCOC2)c(OC)cc1Br.
What is the InChIKey of [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol?
The InChIKey is WMGFNGLHIWQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O5/c1-22-15-11-14(18)16(23-2)10-13(15)4-5-19-17(21)25-9-7-20-6-3-8-24-12-20/h10-11,17,19,21H,3-9,12H2,1-2H3.
What are the key properties of [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol?
[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol has a molecular weight of 419.32 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]-[2-(1,3-oxazinan-3-yl)ethoxy]methanol is sourced from PubChem (CID 168944719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).