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

• ChemBase ID: 46558
• Molecular Formular: C13H19ClN2O2
• Molecular Mass: 270.75516
• Monoisotopic Mass: 270.11350554
• SMILES: C(=O)(Nc1cc(OCC2CNCC2)ccc1)C.Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)OCC1CNCC1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c1-10(16)15-12-3-2-4-13(7-12)17-9-11-5-6-14-8-11;/h2-4,7,11,14H,5-6,8-9H2,1H3,(H,15,16);1H
• InChIKey: YDYSETXYTTZKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560445
• PubChem SID: 162051321
• PubChem CID: 56830220

CALCULATED PROPERTIES

• Acid pKa: 13.943712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.484941
• LogD (pH = 7.4): -2.3263261
• Log P: 0.75463194
• Molar Refractivity: 67.6588 cm^3
• Polarizability: 25.887526 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false