2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol

C18H22BrNO4 — CID 122180975

IUPAC2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIInChI=1S/C18H22BrNO4/c1-22-15-6-4-5-13(18(15)21)11-20-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,20-21H,7-8,11H2,1-3H3
InChIKeyITHRILISLCBUSI-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.51
Rot. Bonds8

About 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol

2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol (PubChem CID 122180975) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol
PubChem CID122180975
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIInChI=1S/C18H22BrNO4/c1-22-15-6-4-5-13(18(15)21)11-20-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,20-21H,7-8,11H2,1-3H3
InChIKeyITHRILISLCBUSI-UHFFFAOYSA-N
XLogP3.51
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol (CID 122180975) is 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol is COc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br.
What is the InChIKey of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol?
The InChIKey is ITHRILISLCBUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-22-15-6-4-5-13(18(15)21)11-20-8-7-12-9-17(24-3)14(19)10-16(12)23-2/h4-6,9-10,20-21H,7-8,11H2,1-3H3.
What are the key properties of 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol?
2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol has a molecular weight of 396.28 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 122180975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).