2-[(adamantan-1-yl)amino]ethyl 2-(4-chlorophenoxy)acetate

• ChemBase ID: 125629
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: Clc1ccc(OCC(=O)OCCNC23CC4CC(CC(C2)C4)C3)cc1
• Canonical SMILES: O=C(COc1ccc(cc1)Cl)OCCNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26ClNO3/c21-17-1-3-18(4-2-17)25-13-19(23)24-6-5-22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-4,14-16,22H,5-13H2
• InChIKey: PLSMXIQMWYSHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(adamantan-1-yl)amino]ethyl 2-(4-chlorophenoxy)acetate
• IUPAC Traditional name: adafenoxate
• Synonyms: Adafenoxate

Database IDs

• CAS Number: 82168-26-1
• PubChem SID: 162219979
• PubChem CID: 64517
• Chemspider ID: 58080
• Wikipedia Title: Adafenoxate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55734444
• LogD (pH = 7.4): 1.3375182
• Log P: 3.7704997
• Molar Refractivity: 96.5209 cm^3
• Polarizability: 38.757854 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true