3-[(3-methoxyphenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 47370
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: N1CCC(OCc2cc(OC)ccc2)C1.Cl
• Canonical SMILES: COc1cccc(c1)COC1CNCC1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-14-11-4-2-3-10(7-11)9-15-12-5-6-13-8-12;/h2-4,7,12-13H,5-6,8-9H2,1H3;1H
• InChIKey: VMYRDQOVHNYCOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561237
• PubChem SID: 162052133
• PubChem CID: 53409421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.959008
• LogD (pH = 7.4): -1.5776688
• Log P: 1.2751497
• Molar Refractivity: 59.3793 cm^3
• Polarizability: 23.537497 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false