2-(4-methoxyphenyl)-4-methylpyrrolidine

• ChemBase ID: 239553
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1C(c2ccc(cc2)OC)CC(C1)C
• Canonical SMILES: COc1ccc(cc1)C1NCC(C1)C
• InChI: InChI=1S/C12H17NO/c1-9-7-12(13-8-9)10-3-5-11(14-2)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: FOJLQBWDUYARSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4-methylpyrrolidine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4-methylpyrrolidine
• Synonyms: 2-(4-methoxyphenyl)-4-methylpyrrolidine

Database IDs

• MDL Number: MFCD05214935
• PubChem SID: 164295463
• PubChem CID: 5104843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0329952
• LogD (pH = 7.4): -0.7729702
• Log P: 2.2044609
• Molar Refractivity: 57.452 cm^3
• Polarizability: 22.86595 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%