3-[2-(butan-2-yl)-4-chlorophenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46246
• Molecular Formular: C15H23Cl2NO
• Molecular Mass: 304.25522
• Monoisotopic Mass: 303.11566972
• SMILES: c1(c(OCC2CNCC2)ccc(c1)Cl)C(CC)C.Cl
• Canonical SMILES: CCC(c1cc(Cl)ccc1OCC1CNCC1)C.Cl
• InChI: InChI=1S/C15H22ClNO.ClH/c1-3-11(2)14-8-13(16)4-5-15(14)18-10-12-6-7-17-9-12;/h4-5,8,11-12,17H,3,6-7,9-10H2,1-2H3;1H
• InChIKey: GEYUBZZSDONKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(butan-2-yl)-4-chlorophenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-chloro-2-(sec-butyl)phenoxymethyl]pyrrolidine hydrochloride
• Synonyms: 3-{[2-(sec-Butyl)-4-chlorophenoxy]-methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560133
• PubChem SID: 162051009
• PubChem CID: 53409576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57097095
• LogD (pH = 7.4): 0.7295809
• Log P: 3.810544
• Molar Refractivity: 76.3924 cm^3
• Polarizability: 30.153835 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