methyl 2-(4-bromophenyl)-2-(methylamino)propanoate

• ChemBase ID: 277064
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(C(=O)OC)(c1ccc(cc1)Br)(NC)C
• Canonical SMILES: CNC(c1ccc(cc1)Br)(C(=O)OC)C
• InChI: InChI=1S/C11H14BrNO2/c1-11(13-2,10(14)15-3)8-4-6-9(12)7-5-8/h4-7,13H,1-3H3
• InChIKey: WRLSMSOTHBWPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-2-(methylamino)propanoate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-2-(methylamino)propanoate
• Synonyms: methyl 2-(4-bromophenyl)-2-(methylamino)propanoate

Database IDs

• MDL Number: MFCD12150942
• PubChem SID: 164332974
• PubChem CID: 54594474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.031375
• LogD (pH = 7.4): 2.5557463
• Log P: 2.5689468
• Molar Refractivity: 62.2411 cm^3
• Polarizability: 24.608894 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%