1-benzyl-3,4-dimethoxypyrrolidine

• ChemBase ID: 811848
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(CC(C(C1)OC)OC)Cc1ccccc1
• Canonical SMILES: COC1CN(CC1OC)Cc1ccccc1
• InChI: InChI=1S/C13H19NO2/c1-15-12-9-14(10-13(12)16-2)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3
• InChIKey: OBIZVDKPKSFVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,4-dimethoxypyrrolidine
• IUPAC Traditional name: 1-benzyl-3,4-dimethoxypyrrolidine
• Synonyms: 3,4-DIMETHOXY-1-(PHENYLMETHYL)-PYRROLIDINE

Database IDs

• CAS Number: 63126-22-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1495457
• LogD (pH = 7.4): 0.59171164
• Log P: 1.7687007
• Molar Refractivity: 64.0591 cm^3
• Polarizability: 25.399893 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%