2-[(2-methoxyphenyl)methyl]pyrrolidine

• ChemBase ID: 265872
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(CC2NCCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC1CCCN1
• InChI: InChI=1S/C12H17NO/c1-14-12-7-3-2-5-10(12)9-11-6-4-8-13-11/h2-3,5,7,11,13H,4,6,8-9H2,1H3
• InChIKey: UXGBCRSPJXTNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663478
• PubChem SID: 164321782
• PubChem CID: 5007454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1111704
• LogD (pH = 7.4): -0.9390579
• Log P: 2.128149
• Molar Refractivity: 57.7354 cm^3
• Polarizability: 22.790766 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%