methyl 2-(4-aminophenyl)-2-methylpropanoate

• ChemBase ID: 279350
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)OC)(c1ccc(N)cc1)(C)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)N)(C)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3
• InChIKey: VQEFHQYENHWZHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenyl)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(4-aminophenyl)-2-methylpropanoate
• Synonyms: methyl 2-(4-aminophenyl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD20441536
• PubChem SID: 164335260
• PubChem CID: 584407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.998857
• LogD (pH = 7.4): 2.0265973
• Log P: 2.0269628
• Molar Refractivity: 55.9106 cm^3
• Polarizability: 21.435394 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Product Information

• Purity: 95%