3-(2,4-di-tert-butylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46154
• Molecular Formular: C19H32ClNO
• Molecular Mass: 325.91648
• Monoisotopic Mass: 325.21724233
• SMILES: c1(cc(C(C)(C)C)ccc1OCC1CNCC1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OCC1CNCC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C19H31NO.ClH/c1-18(2,3)15-7-8-17(16(11-15)19(4,5)6)21-13-14-9-10-20-12-14;/h7-8,11,14,20H,9-10,12-13H2,1-6H3;1H
• InChIKey: HWBZWXJRLMQFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-di-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,4-di-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-{[2,4-Di(tert-butyl)phenoxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560041
• PubChem SID: 162050917
• PubChem CID: 56829659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.367461
• LogD (pH = 7.4): 1.526071
• Log P: 4.607034
• Molar Refractivity: 90.1276 cm^3
• Polarizability: 35.630432 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false