3-[(2-methoxyphenyl)methoxy]pyrrolidine hydrochloride

• ChemBase ID: 21016
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: c1(COC2CCNC2)ccccc1OC.Cl
• Canonical SMILES: COc1ccccc1COC1CNCC1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-14-12-5-3-2-4-10(12)9-15-11-6-7-13-8-11;/h2-5,11,13H,6-9H2,1H3;1H
• InChIKey: KBUPCBOTAYPSSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(2-Methoxybenzyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD12405048
• PubChem SID: 160984323
• PubChem CID: 46735707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.959008
• LogD (pH = 7.4): -1.5776683
• Log P: 1.2751497
• Molar Refractivity: 59.3793 cm^3
• Polarizability: 23.537773 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