2-(diethylamino)ethyl 2,2-diphenylacetate

• ChemBase ID: 104089
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCN(CCOC(=O)C(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C20H25NO2/c1-3-21(4-2)15-16-23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,3-4,15-16H2,1-2H3
• InChIKey: JGOAIQNSOGZNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 2,2-diphenylacetate
• IUPAC Traditional name: adiphenine
• Synonyms: α-Phenylbenzeneacetic acid 2-[diethylamino]ethyl ester; ADIPHENINE

Database IDs

• CAS Number: 50-42-0
• EC Number: 200-036-9
• PubChem SID: 162091577
• PubChem CID: 2031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98554623
• LogD (pH = 7.4): 2.597116
• Log P: 4.165939
• Molar Refractivity: 94.3205 cm^3
• Polarizability: 36.974365 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AH2625000

DETAILS

MP Biomedicals - 02154716

(α-Phenylbenzeneacetic acid 2-[diethylamino]ethyl ester) Hydrochloride Crystalline