3-[(2-methoxyphenyl)methyl]pyrrolidine

• ChemBase ID: 50184
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1(CC2CNCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC1CNCC1
• InChI: InChI=1S/C12H17NO/c1-14-12-5-3-2-4-11(12)8-10-6-7-13-9-10/h2-5,10,13H,6-9H2,1H3
• InChIKey: UROIFXYGKPQQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 191800-50-7
• MDL Number: MFCD07383261
• PubChem SID: 162054947
• PubChem CID: 3613862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2415819
• LogD (pH = 7.4): -1.1168567
• Log P: 1.9985932
• Molar Refractivity: 57.8652 cm^3
• Polarizability: 22.791515 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false