N-[3-(pyrrolidin-3-yloxy)phenyl]acetamide hydrochloride

• ChemBase ID: 47217
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: C(=O)(Nc1cc(OC2CCNC2)ccc1)C.Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c1-9(15)14-10-3-2-4-11(7-10)16-12-5-6-13-8-12;/h2-4,7,12-13H,5-6,8H2,1H3,(H,14,15);1H
• InChIKey: YZTVIRGWJCTKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(pyrrolidin-3-yloxy)phenyl]acetamide hydrochloride
• IUPAC Traditional name: N-[3-(pyrrolidin-3-yloxy)phenyl]acetamide hydrochloride
• Synonyms: N-[3-(3-Pyrrolidinyloxy)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD13561094
• PubChem SID: 162051980
• PubChem CID: 56831082

CALCULATED PROPERTIES

• Acid pKa: 13.941147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5930886
• LogD (pH = 7.4): -2.1005511
• Log P: 0.63708335
• Molar Refractivity: 62.6752 cm^3
• Polarizability: 24.046598 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false