N-(4-aminophenyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 123795
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(Nc1ccc(N)cc1)CN1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CN1CCCC1
• InChI: InChI=1S/C12H17N3O/c13-10-3-5-11(6-4-10)14-12(16)9-15-7-1-2-8-15/h3-6H,1-2,7-9,13H2,(H,14,16)
• InChIKey: XOUXKZYAZIUGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(4-aminophenyl)-2-(pyrrolidin-1-yl)acetamide

Database IDs

• PubChem SID: 162218148
• PubChem CID: 11535882

CALCULATED PROPERTIES

• Acid pKa: 14.946018
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3886251
• LogD (pH = 7.4): 0.28272095
• Log P: 0.6793262
• Molar Refractivity: 66.5914 cm^3
• Polarizability: 24.509665 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true