3-amino-3-[4-(dimethylamino)phenyl]propanoic acid

• ChemBase ID: 120090
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(C(=O)O)C(c1ccc(N(C)C)cc1)N
• Canonical SMILES: NC(c1ccc(cc1)N(C)C)CC(=O)O
• InChI: InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)10(12)7-11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)
• InChIKey: FBJCAMOGCHOAOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(dimethylamino)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(dimethylamino)phenyl]propanoic acid
• Synonyms: 3-amino-3-(4-(dimethylamino)phenyl)propanoic acid

Database IDs

• PubChem SID: 162214443
• PubChem CID: 4738022

CALCULATED PROPERTIES

• Acid pKa: 4.038416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.347383
• LogD (pH = 7.4): -1.2824787
• Log P: -1.283151
• Molar Refractivity: 59.4142 cm^3
• Polarizability: 22.708138 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true