3-(4-tert-butylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 21175
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: C1C(CNC1)COc1ccc(cc1)C(C)(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)OCC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-15(2,3)13-4-6-14(7-5-13)17-11-12-8-9-16-10-12;/h4-7,12,16H,8-11H2,1-3H3;1H
• InChIKey: RKAFBXFTNCZZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-tert-butylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 4-(tert-Butyl)phenyl 3-pyrrolidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD09997934
• PubChem SID: 160984482
• PubChem CID: 46735764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.17759527
• LogD (pH = 7.4): -0.018985374
• Log P: 3.0619779
• Molar Refractivity: 71.4617 cm^3
• Polarizability: 28.326647 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