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

• ChemBase ID: 130352
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: Nc1ccc(C(=O)OCC(C)(C)CN(CC)CC)cc1
• Canonical SMILES: CCN(CC(COC(=O)c1ccc(cc1)N)(C)C)CC
• InChI: InChI=1S/C16H26N2O2/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
• InChIKey: OWQIUQKMMPDHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-2,2-dimethylpropyl 4-aminobenzoate
• IUPAC Traditional name: dimethocaine
• Synonyms: Dimethocaine

Database IDs

• CAS Number: 94-15-5
• PubChem SID: 162224631
• PubChem CID: 7177
• Chemspider ID: 6909
• Unique Ingredient Identifier: R3L4A6GOWZ
• Wikipedia Title: Dimethocaine

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