2-[(3-methoxyphenyl)methyl]pyrrolidine

• ChemBase ID: 261346
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1C(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC1CCCN1
• InChI: InChI=1S/C12H17NO/c1-14-12-6-2-4-10(9-12)8-11-5-3-7-13-11/h2,4,6,9,11,13H,3,5,7-8H2,1H3
• InChIKey: IYXHWZSBBUXBCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]pyrrolidine
• Synonyms: 2-[(3-methoxyphenyl)methyl]pyrrolidine

Database IDs

• MDL Number: MFCD02663483
• PubChem SID: 164317256
• PubChem CID: 3915254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1117994
• LogD (pH = 7.4): -0.973999
• Log P: 2.128149
• Molar Refractivity: 57.7354 cm^3
• Polarizability: 22.789854 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%