2-[4-(dimethylamino)phenyl]-2-methylpropanoic acid

• ChemBase ID: 50496
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(C(=O)O)(c1ccc(N(C)C)cc1)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,11(14)15)9-5-7-10(8-6-9)13(3)4/h5-8H,1-4H3,(H,14,15)
• InChIKey: AJVDJWZAIIWTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-2-methylpropanoic acid
• Synonyms: 2-[4-(Dimethylamino)phenyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD10035606
• PubChem SID: 162055259
• PubChem CID: 20696003

CALCULATED PROPERTIES

• Acid pKa: 4.4683437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9048873
• LogD (pH = 7.4): 0.22282812
• Log P: 2.1306796
• Molar Refractivity: 60.8697 cm^3
• Polarizability: 23.021162 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false