3-(4-methoxyphenyl)pyrrolidine hydrochloride

• ChemBase ID: 50309
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CC(c2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)C1CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-11-4-2-9(3-5-11)10-6-7-12-8-10;/h2-5,10,12H,6-8H2,1H3;1H
• InChIKey: BOWGXMBMYJEXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-methoxyphenyl)pyrrolidine hydrochloride
• Synonyms: 3-(4-Methoxyphenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD03701253
• PubChem SID: 162055072
• PubChem CID: 45073980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6854928
• LogD (pH = 7.4): -1.5238734
• Log P: 1.5540246
• Molar Refractivity: 53.2642 cm^3
• Polarizability: 20.942574 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false