3-(2-tert-butyl-4-chlorophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46238
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(C(C)(C)C)c(OCC2CNCC2)ccc(c1)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)(C)C)OCC1CNCC1.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-15(2,3)13-8-12(16)4-5-14(13)18-10-11-6-7-17-9-11;/h4-5,8,11,17H,6-7,9-10H2,1-3H3;1H
• InChIKey: CIOLHSIUCKOSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-tert-butyl-4-chlorophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-tert-butyl-4-chlorophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-{[2-(tert-Butyl)-4-chlorophenoxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560125
• PubChem SID: 162051001
• PubChem CID: 53409580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4264494
• LogD (pH = 7.4): 0.58505934
• Log P: 3.6660225
• Molar Refractivity: 76.2665 cm^3
• Polarizability: 30.15326 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