methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

C15H22BrNO3 — CID 90380254

IUPACmethyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c(N)cc(C)c1Br
InChIInChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3
InChIKeyZXXFZSGNEWELFA-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.68
Rot. Bonds3

About methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380254) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380254
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c(N)cc(C)c1Br
InChIInChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3
InChIKeyZXXFZSGNEWELFA-UHFFFAOYSA-N
XLogP3.68
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380254) is methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c(N)cc(C)c1Br.
What is the InChIKey of methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ZXXFZSGNEWELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-8-7-10(17)9(2)11(12(8)16)13(14(18)19-6)20-15(3,4)5/h7,13H,17H2,1-6H3.
What are the key properties of methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 344.25 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-2-bromo-3,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).