2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate

• ChemBase ID: 130377
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: O=C(OCCN(CC)CC)C1(c2ccccc2)CCCC1
• Canonical SMILES: CCN(CCOC(=O)C1(CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3
• InChIKey: OFAIGZWCDGNZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate
• IUPAC Traditional name: caramiphen
• Brand Name: Carafen
• Synonyms: Caramiphen

Database IDs

• CAS Number: 77-22-5
• PubChem SID: 162224656
• PubChem CID: 6472
• Chemspider ID: 6228
• Wikipedia Title: Caramiphen

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8331677
• LogD (pH = 7.4): 2.444737
• Log P: 4.013561
• Molar Refractivity: 86.1263 cm^3
• Polarizability: 33.99854 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true