3-(3,4-dimethylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47232
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: c1(cc(OC2CCNC2)ccc1C)C.Cl
• Canonical SMILES: Cc1ccc(cc1C)OC1CNCC1.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-9-3-4-11(7-10(9)2)14-12-5-6-13-8-12;/h3-4,7,12-13H,5-6,8H2,1-2H3;1H
• InChIKey: NQQCCUYESYBMJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3,4-dimethylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3,4-Dimethylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09998966
• PubChem SID: 162051995
• PubChem CID: 53409266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8046705
• LogD (pH = 7.4): -0.33000383
• Log P: 2.426216
• Molar Refractivity: 57.8946 cm^3
• Polarizability: 22.711332 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false