N-(3-aminophenyl)-2-(pyrrolidin-1-yl)acetamide hydrochloride

• ChemBase ID: 123813
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(Nc1cc(N)ccc1)CN1CCCC1.Cl
• Canonical SMILES: O=C(Nc1cccc(c1)N)CN1CCCC1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c13-10-4-3-5-11(8-10)14-12(16)9-15-6-1-2-7-15;/h3-5,8H,1-2,6-7,9,13H2,(H,14,16);1H
• InChIKey: RIXHXDTUQGFWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(pyrrolidin-1-yl)acetamide hydrochloride
• IUPAC Traditional name: N-(3-aminophenyl)-2-(pyrrolidin-1-yl)acetamide hydrochloride
• Synonyms: N-(3-aminophenyl)-2-(pyrrolidin-1-yl)acetamide hydrochloride

Database IDs

• PubChem SID: 162218166
• PubChem CID: 51051914

CALCULATED PROPERTIES

• Acid pKa: 13.437119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3516711
• LogD (pH = 7.4): 0.30609348
• Log P: 0.6793262
• Molar Refractivity: 66.5914 cm^3
• Polarizability: 24.510761 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl