2-[(3,4-dimethoxyphenyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 237412
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: c1(c(ccc(c1)CC1NCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)CC1CCCN1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-12-6-5-10(9-13(12)16-2)8-11-4-3-7-14-11;/h5-6,9,11,14H,3-4,7-8H2,1-2H3;1H
• InChIKey: FSCFXDQGPDHWHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidine hydrochloride
• Synonyms: 2-[(3,4-dimethoxyphenyl)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22369946
• PubChem SID: 164293322
• PubChem CID: 19888795

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2694405
• LogD (pH = 7.4): -1.1299304
• Log P: 1.9704778
• Molar Refractivity: 64.1986 cm^3
• Polarizability: 25.291891 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.121

Product Information

• Purity: 95%