3-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 47025
• Molecular Formular: C19H23Cl2NO
• Molecular Mass: 352.29802
• Monoisotopic Mass: 351.11566972
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CCNC2)cc1)Cl.Cl
• Canonical SMILES: Clc1cc(ccc1OC1CNCC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C19H22ClNO.ClH/c1-19(2,14-6-4-3-5-7-14)15-8-9-18(17(20)12-15)22-16-10-11-21-13-16;/h3-9,12,16,21H,10-11,13H2,1-2H3;1H
• InChIKey: AQXGGOKGNDXFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[2-chloro-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 3-[2-Chloro-4-(1-methyl-1-phenylethyl)phenoxy]-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560912
• PubChem SID: 162051788
• PubChem CID: 53409544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4529599
• LogD (pH = 7.4): 1.965904
• Log P: 4.682278
• Molar Refractivity: 101.8723 cm^3
• Polarizability: 36.100224 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false