3-(2,5-dimethylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46530
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: c1(OCC2CNCC2)c(ccc(c1)C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCC1CNCC1)C.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-10-3-4-11(2)13(7-10)15-9-12-5-6-14-8-12;/h3-4,7,12,14H,5-6,8-9H2,1-2H3;1H
• InChIKey: YFEYOCFEWXPAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,5-dimethylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2,5-Dimethylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560417
• PubChem SID: 162051293
• PubChem CID: 56830171

CALCULATED PROPERTIES

• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• 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: 24.558548 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false