methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate

C15H19BrN2O2 — CID 102767366

IUPACmethyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCC#N)C(C)C)c(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-11(2)18(8-4-7-17)10-13-6-5-12(9-14(13)16)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3
InChIKeyUIXQJDVFMIFIMW-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate

methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate (PubChem CID 102767366) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
PubChem CID102767366
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Namemethyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCC#N)C(C)C)c(Br)c1
InChIInChI=1S/C15H19BrN2O2/c1-11(2)18(8-4-7-17)10-13-6-5-12(9-14(13)16)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3
InChIKeyUIXQJDVFMIFIMW-UHFFFAOYSA-N
XLogP3.36
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzoate
CID 102767003
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
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
3-bromo-4-[[pentyl(propan-2-yl)amino]methyl]benzoic acid
CID 102767374

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate (CID 102767366) is methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CCC#N)C(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate?
The InChIKey is UIXQJDVFMIFIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11(2)18(8-4-7-17)10-13-6-5-12(9-14(13)16)15(19)20-3/h5-6,9,11H,4,8,10H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate has a molecular weight of 339.23 g/mol, XLogP of 3.36, 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-cyanoethyl(propan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 102767366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).