3-amino-N-(propan-2-yl)-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 120798
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(c1cc(c(N2CCCC2)cc1)N)NC(C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)N)N1CCCC1)C
• InChI: InChI=1S/C14H21N3O/c1-10(2)16-14(18)11-5-6-13(12(15)9-11)17-7-3-4-8-17/h5-6,9-10H,3-4,7-8,15H2,1-2H3,(H,16,18)
• InChIKey: LWXWZANFZORNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 3-amino-N-isopropyl-4-(pyrrolidin-1-yl)benzamide
• Synonyms: 3-amino-N-isopropyl-4-(pyrrolidin-1-yl)benzamide

Database IDs

• PubChem SID: 162215151
• PubChem CID: 56723834

CALCULATED PROPERTIES

• Acid pKa: 15.921437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5021477
• LogD (pH = 7.4): 1.5058136
• Log P: 1.5058606
• Molar Refractivity: 75.8705 cm^3
• Polarizability: 27.598856 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true