methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate

C14H22BrNO4 — CID 145134119

IUPACmethoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
SMILESCOC.COC(=O)c1ccc(CN(C)CCO)c(Br)c1
InChIInChI=1S/C12H16BrNO3.C2H6O/c1-14(5-6-15)8-10-4-3-9(7-11(10)13)12(16)17-2;1-3-2/h3-4,7,15H,5-6,8H2,1-2H3;1-2H3
InChIKeyYZWRKCQCTOSPKU-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.92
Rot. Bonds5

About methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate

methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate (PubChem CID 145134119) has the molecular formula C14H22BrNO4 and a molecular weight of 348.24 g/mol. Its IUPAC name is methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
PubChem CID145134119
Molecular FormulaC14H22BrNO4
Molecular Weight348.24 g/mol
Exact Mass347.07
IUPAC Namemethoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
SMILESCOC.COC(=O)c1ccc(CN(C)CCO)c(Br)c1
InChIInChI=1S/C12H16BrNO3.C2H6O/c1-14(5-6-15)8-10-4-3-9(7-11(10)13)12(16)17-2;1-3-2/h3-4,7,15H,5-6,8H2,1-2H3;1-2H3
InChIKeyYZWRKCQCTOSPKU-UHFFFAOYSA-N
XLogP1.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217
methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
CID 102767386
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022

Frequently Asked Questions

What is the IUPAC name of methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate?
The IUPAC name of methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate (CID 145134119) is methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate is COC.COC(=O)c1ccc(CN(C)CCO)c(Br)c1.
What is the InChIKey of methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate?
The InChIKey is YZWRKCQCTOSPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3.C2H6O/c1-14(5-6-15)8-10-4-3-9(7-11(10)13)12(16)17-2;1-3-2/h3-4,7,15H,5-6,8H2,1-2H3;1-2H3.
What are the key properties of methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate?
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate has a molecular weight of 348.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 145134119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).