5-amino-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 30346
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(c(N2CCCC2)ccc(c1)N)C(=O)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C11H15N3O/c12-8-3-4-10(9(7-8)11(13)15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)
• InChIKey: ZGAKJYKEQQWIJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 5-amino-2-(pyrrolidin-1-yl)benzamide
• Synonyms: 5-Amino-2-pyrrolidin-1-yl-benzamide; 5-amino-2-(pyrrolidin-1-yl)benzamide

Database IDs

• MDL Number: MFCD06010207
• PubChem SID: 160993653
• PubChem CID: 652625

CALCULATED PROPERTIES

• Acid pKa: 14.944442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40610918
• LogD (pH = 7.4): 0.50734395
• Log P: 0.50880146
• Molar Refractivity: 61.8064 cm^3
• Polarizability: 22.079102 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false