2-methylpropyl 2-(methylamino)benzoate

• ChemBase ID: 276447
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(C(=O)OCC(C)C)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)OCC(C)C
• InChI: InChI=1S/C12H17NO2/c1-9(2)8-15-12(14)10-6-4-5-7-11(10)13-3/h4-7,9,13H,8H2,1-3H3
• InChIKey: WKYZGTHZBSYUFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 2-(methylamino)benzoate
• IUPAC Traditional name: 2-methylpropyl 2-(methylamino)benzoate
• Synonyms: 2-methylpropyl 2-(methylamino)benzoate; Isobutyl 2-(methylamino)benzoate

Database IDs

• CAS Number: 65505-24-0
• MDL Number: MFCD14586757
• PubChem SID: 164332357
• PubChem CID: 522171

CALCULATED PROPERTIES

• Acid pKa: 19.584543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3436167
• LogD (pH = 7.4): 3.3438017
• Log P: 3.3438041
• Molar Refractivity: 62.0213 cm^3
• Polarizability: 23.252378 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.118

Product Information

• Purity: 95%; 95+%