3-(3,5-dimethoxyphenyl)pyrrolidine

• ChemBase ID: 235885
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(cc(cc(c1)OC)OC)C1CNCC1
• Canonical SMILES: COc1cc(cc(c1)OC)C1CNCC1
• InChI: InChI=1S/C12H17NO2/c1-14-11-5-10(6-12(7-11)15-2)9-3-4-13-8-9/h5-7,9,13H,3-4,8H2,1-2H3
• InChIKey: HAJKRJTVGSUQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethoxyphenyl)pyrrolidine
• IUPAC Traditional name: 3-(3,5-dimethoxyphenyl)pyrrolidine
• Synonyms: 3-(3,5-dimethoxyphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD14706466
• PubChem SID: 164291795
• PubChem CID: 14556325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8426255
• LogD (pH = 7.4): -1.6530151
• Log P: 1.3963532
• Molar Refractivity: 59.7274 cm^3
• Polarizability: 23.447004 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.942

Product Information

• Purity: 95%