2-(4-ethoxyphenyl)pyrrolidine

• ChemBase ID: 249845
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1C(c2ccc(cc2)OCC)CCC1
• Canonical SMILES: CCOc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C12H17NO/c1-2-14-11-7-5-10(6-8-11)12-4-3-9-13-12/h5-8,12-13H,2-4,9H2,1H3
• InChIKey: PAFDTMCQTGTHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 2-(4-ethoxyphenyl)pyrrolidine
• Synonyms: 2-(4-ethoxyphenyl)pyrrolidine

Database IDs

• CAS Number: 383127-28-4
• MDL Number: MFCD02663440
• PubChem SID: 164305755
• PubChem CID: 5002631

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0394827
• LogD (pH = 7.4): -0.713421
• Log P: 2.196296
• Molar Refractivity: 57.729 cm^3
• Polarizability: 22.865786 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%