methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate

C14H19BrN2O3 — CID 106916217

IUPACmethyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCNC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-16-13(18)6-7-17(2)9-11-5-4-10(8-12(11)15)14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyRYVMFSZDXYHQDF-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.80
Rot. Bonds6

About methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate

methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate (PubChem CID 106916217) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
PubChem CID106916217
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Namemethyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
SMILESCNC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-16-13(18)6-7-17(2)9-11-5-4-10(8-12(11)15)14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyRYVMFSZDXYHQDF-UHFFFAOYSA-N
XLogP1.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
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-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
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-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate (CID 106916217) is methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate is CNC(=O)CCN(C)Cc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is RYVMFSZDXYHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-16-13(18)6-7-17(2)9-11-5-4-10(8-12(11)15)14(19)20-3/h4-5,8H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate?
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 343.22 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 106916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).