methyl 3-(2-amino-2-methylpropyl)benzoate

• ChemBase ID: 813906
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(C(=O)OC)cc(ccc1)CC(C)(C)N
• Canonical SMILES: COC(=O)c1cccc(c1)CC(N)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,13)8-9-5-4-6-10(7-9)11(14)15-3/h4-7H,8,13H2,1-3H3
• InChIKey: OXPMIJUPVHVHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-2-methylpropyl)benzoate
• IUPAC Traditional name: methyl 3-(2-amino-2-methylpropyl)benzoate
• Synonyms: methyl 3-(2-amino-2-methylpropyl)benzoate

Database IDs

• CAS Number: 808769-11-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9356033
• LogD (pH = 7.4): -0.51348096
• Log P: 2.088304
• Molar Refractivity: 60.3687 cm^3
• Polarizability: 23.560448 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%