3-{[4-(propan-2-yl)phenyl]methoxy}pyrrolidine hydrochloride

• ChemBase ID: 47146
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: N1CCC(OCc2ccc(cc2)C(C)C)C1.Cl
• Canonical SMILES: CC(c1ccc(cc1)COC1CNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11(2)13-5-3-12(4-6-13)10-16-14-7-8-15-9-14;/h3-6,11,14-15H,7-10H2,1-2H3;1H
• InChIKey: AOZMHNKGUZKLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(propan-2-yl)phenyl]methoxy}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(4-isopropylphenyl)methoxy]pyrrolidine hydrochloride
• Synonyms: 3-[(4-Isopropylbenzyl)oxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561028
• PubChem SID: 162051909
• PubChem CID: 56831030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5563275
• LogD (pH = 7.4): -0.17498834
• Log P: 2.6778302
• Molar Refractivity: 67.1069 cm^3
• Polarizability: 26.49261 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