methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate

C14H15BrN2O3 — CID 106372217

IUPACmethyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ncc(C)o2)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-9-6-17-13(20-9)8-16-7-11-4-3-10(5-12(11)15)14(18)19-2/h3-6,16H,7-8H2,1-2H3
InChIKeyYYSYBLYCQLAHFQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.82
Rot. Bonds5

About methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate

methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate (PubChem CID 106372217) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
PubChem CID106372217
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCc2ncc(C)o2)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-9-6-17-13(20-9)8-16-7-11-4-3-10(5-12(11)15)14(18)19-2/h3-6,16H,7-8H2,1-2H3
InChIKeyYYSYBLYCQLAHFQ-UHFFFAOYSA-N
XLogP2.82
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzoate
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methyl 3-bromo-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzoate
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methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
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methyl 3-bromo-4-[[(5-bromothiophen-2-yl)methylamino]methyl]benzoate
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methyl 4-amino-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzoate
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methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]benzoate
CID 102766563
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(oxolan-2-ylmethylamino)methyl]benzoate
CID 102766465

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate (CID 106372217) is methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate is COC(=O)c1ccc(CNCc2ncc(C)o2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate?
The InChIKey is YYSYBLYCQLAHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-9-6-17-13(20-9)8-16-7-11-4-3-10(5-12(11)15)14(18)19-2/h3-6,16H,7-8H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate?
methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate has a molecular weight of 339.19 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzoate is sourced from PubChem (CID 106372217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).