3-(2,3-dimethylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46514
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(c(OCC2CNCC2)cccc1C)C.Cl
• Canonical SMILES: Cc1cccc(c1C)OCC1CNCC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-4-3-5-13(11(10)2)15-9-12-6-7-14-8-12;/h3-5,12,14H,6-9H2,1-2H3;1H
• InChIKey: PCPXSRICMPBFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dimethylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,3-dimethylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2,3-Dimethylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560401
• PubChem SID: 162051277
• PubChem CID: 56830154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69580877
• LogD (pH = 7.4): -0.53719884
• Log P: 2.5437644
• Molar Refractivity: 62.8782 cm^3
• Polarizability: 24.558792 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false