methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate

C13H18BrNO3 — CID 102767151

IUPACmethyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
SMILESCOCCN(C)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-15(6-7-17-2)9-11-5-4-10(8-12(11)14)13(16)18-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBXHHCSSVNZWZNY-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.31
Rot. Bonds6

About methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate

methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate (PubChem CID 102767151) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
PubChem CID102767151
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
SMILESCOCCN(C)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C13H18BrNO3/c1-15(6-7-17-2)9-11-5-4-10(8-12(11)14)13(16)18-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyBXHHCSSVNZWZNY-UHFFFAOYSA-N
XLogP2.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
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
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
CID 102774672
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-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
methyl 4-[[(2-amino-2-oxoethyl)-butylamino]methyl]-3-bromobenzoate
CID 102767418

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate (CID 102767151) is methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate is COCCN(C)Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate?
The InChIKey is BXHHCSSVNZWZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-15(6-7-17-2)9-11-5-4-10(8-12(11)14)13(16)18-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate has a molecular weight of 316.20 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate is sourced from PubChem (CID 102767151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).