3-[4-(benzyloxy)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46629
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: N1CC(COc2ccc(OCc3ccccc3)cc2)CC1.Cl
• Canonical SMILES: C1NCC(C1)COc1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO2.ClH/c1-2-4-15(5-3-1)13-20-17-6-8-18(9-7-17)21-14-16-10-11-19-12-16;/h1-9,16,19H,10-14H2;1H
• InChIKey: JNZNEIHBHCKCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(benzyloxy)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(benzyloxy)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[4-(Benzyloxy)phenoxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560517
• PubChem SID: 162051392
• PubChem CID: 56830315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1558497
• LogD (pH = 7.4): 0.0027602073
• Log P: 3.0837233
• Molar Refractivity: 83.8716 cm^3
• Polarizability: 33.138176 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false