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

C16H24BrNO2 — CID 102767386

IUPACmethyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC(C)C)C(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(2)9-18(12(3)4)10-14-7-6-13(8-15(14)17)16(19)20-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyUTBOQCWQOPIHJT-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.10
Rot. Bonds6

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

methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate (PubChem CID 102767386) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
PubChem CID102767386
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Namemethyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CC(C)C)C(C)C)c(Br)c1
InChIInChI=1S/C16H24BrNO2/c1-11(2)9-18(12(3)4)10-14-7-6-13(8-15(14)17)16(19)20-5/h6-8,11-12H,9-10H2,1-5H3
InChIKeyUTBOQCWQOPIHJT-UHFFFAOYSA-N
XLogP4.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[[2-methylpropyl(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-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
methyl 3-bromo-4-[[cyclopropyl(2-methylpropyl)amino]methyl]benzoate
CID 102767376
methyl 3-bromo-4-[[butan-2-yl(butyl)amino]methyl]benzoate
CID 102767391
methyl 3-bromo-4-(2-methylpropylsulfonylmethyl)benzoate
CID 102766352
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
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 102770674
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106916217

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate (CID 102767386) is methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(CC(C)C)C(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate?
The InChIKey is UTBOQCWQOPIHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-11(2)9-18(12(3)4)10-14-7-6-13(8-15(14)17)16(19)20-5/h6-8,11-12H,9-10H2,1-5H3.
What are the key properties of methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate?
methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate has a molecular weight of 342.28 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 102767386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).