3-{[(3-methoxyphenyl)methoxy]methyl}pyrrolidine hydrochloride

• ChemBase ID: 46798
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: N1CC(COCc2cc(OC)ccc2)CC1.Cl
• Canonical SMILES: COc1cccc(c1)COCC1CNCC1.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-15-13-4-2-3-11(7-13)9-16-10-12-5-6-14-8-12;/h2-4,7,12,14H,5-6,8-10H2,1H3;1H
• InChIKey: OJGZOPKOGVZNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methoxyphenyl)methoxy]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{[(3-methoxyphenyl)methoxy]methyl}pyrrolidine hydrochloride
• Synonyms: 3-{[(3-Methoxybenzyl)oxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560685
• PubChem SID: 162051561
• PubChem CID: 56830549

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8477796
• LogD (pH = 7.4): -1.7411675
• Log P: 1.3926983
• Molar Refractivity: 64.3629 cm^3
• Polarizability: 25.380903 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false