3-(diethylamino)-2,2-dimethylpropyl 4-aminobenzoate hydrochloride

• ChemBase ID: 866340
• Molecular Formular: C16H27ClN2O2
• Molecular Mass: 314.85078
• Monoisotopic Mass: 314.17610579
• SMILES: Cl.CCN(CC)CC(C)(C)COC(=O)c1ccc(N)cc1
• Canonical SMILES: CCN(CC(COC(=O)c1ccc(cc1)N)(C)C)CC.Cl
• InChI: InChI=1S/C16H26N2O2.ClH/c1-5-18(6-2)11-16(3,4)12-20-15(19)13-7-9-14(17)10-8-13;/h7-10H,5-6,11-12,17H2,1-4H3;1H
• InChIKey: WWTWKTDXBNHESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-2,2-dimethylpropyl 4-aminobenzoate hydrochloride
• IUPAC Traditional name: dimethocaine hydrochloride
• Synonyms: Larocaine hydrochloride; 3-(二乙氨基)-2,2-二甲基-1-丙醇1-(4-氨基苯甲酸酯)盐酸盐

Database IDs

• CAS Number: 553-63-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55421656
• LogD (pH = 7.4): 0.3093468
• Log P: 2.9116921
• Molar Refractivity: 83.9247 cm^3
• Polarizability: 32.149 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true