3-[4-chloro-2-(propan-2-yl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46218
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(OCC2CNCC2)ccc(c1)Cl)C(C)C.Cl
• Canonical SMILES: Clc1ccc(c(c1)C(C)C)OCC1CNCC1.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-10(2)13-7-12(15)3-4-14(13)17-9-11-5-6-16-8-11;/h3-4,7,10-11,16H,5-6,8-9H2,1-2H3;1H
• InChIKey: NZCZVJSELGHEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-2-(propan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-chloro-2-isopropylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(4-Chloro-2-isopropylphenoxy)methyl]-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560105
• PubChem SID: 162050981
• PubChem CID: 53409428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12640227
• LogD (pH = 7.4): 0.28501222
• Log P: 3.3659754
• Molar Refractivity: 71.7914 cm^3
• Polarizability: 28.311384 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