3-(2-methoxy-4-methylphenoxy)pyrrolidine

• ChemBase ID: 21083
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(cc(cc1)C)OC)OC1CCNC1
• Canonical SMILES: COc1cc(C)ccc1OC1CNCC1
• InChI: InChI=1S/C12H17NO2/c1-9-3-4-11(12(7-9)14-2)15-10-5-6-13-8-10/h3-4,7,10,13H,5-6,8H2,1-2H3
• InChIKey: VHXHWUOFRGRECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxy-4-methylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-methoxy-4-methylphenoxy)pyrrolidine
• Synonyms: 2-Methoxy-4-methylphenyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD17168387
• PubChem SID: 160984390
• PubChem CID: 45075523

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4746866
• LogD (pH = 7.4): -0.97336787
• Log P: 1.7551231
• Molar Refractivity: 59.3166 cm^3
• Polarizability: 23.450375 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false