N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 43237
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(c2ccc(C(=O)NCCO)cc2)CCCC1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C13H18N2O2/c16-10-7-14-13(17)11-3-5-12(6-4-11)15-8-1-2-9-15/h3-6,16H,1-2,7-10H2,(H,14,17)
• InChIKey: PENHWEKMIBTCSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide
• Synonyms: N-(2-hydroxyethyl)-4-(1-pyrrolidinyl)benzenecarboxamide; N-(2-Hydroxyethyl)-4-(1-pyrrolidinyl)-benzenecarboxamide

Database IDs

• MDL Number: MFCD09607912
• PubChem SID: 162048000
• PubChem CID: 24213797

CALCULATED PROPERTIES

• Acid pKa: 15.325974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86541134
• LogD (pH = 7.4): 0.87122685
• Log P: 0.8713015
• Molar Refractivity: 68.295 cm^3
• Polarizability: 25.241869 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%