methyl 4-(2-amino-2-methylpropyl)benzoate

• ChemBase ID: 813905
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(C(=O)OC)ccc(cc1)CC(C)(C)N
• Canonical SMILES: COC(=O)c1ccc(cc1)CC(N)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,13)8-9-4-6-10(7-5-9)11(14)15-3/h4-7H,8,13H2,1-3H3
• InChIKey: TWKJZGQDDAFFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-amino-2-methylpropyl)benzoate
• IUPAC Traditional name: methyl 4-(2-amino-2-methylpropyl)benzoate
• Synonyms: methyl 4-(2-amino-2-methylpropyl)benzoate

Database IDs

• CAS Number: 74733-66-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9352245
• LogD (pH = 7.4): -0.50227267
• Log P: 2.088304
• Molar Refractivity: 60.3687 cm^3
• Polarizability: 23.560545 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%