3-amino-4-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 30345
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1(N2CCCC2)c(cc(C(=O)N)cc1)N
• Canonical SMILES: Nc1cc(ccc1N1CCCC1)C(=O)N
• InChI: InChI=1S/C11H15N3O/c12-9-7-8(11(13)15)3-4-10(9)14-5-1-2-6-14/h3-4,7H,1-2,5-6,12H2,(H2,13,15)
• InChIKey: VANPPMZMBVEQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 3-amino-4-(pyrrolidin-1-yl)benzamide
• Synonyms: 3-Amino-4-pyrrolidin-1-yl-benzamide; 3-amino-4-(pyrrolidin-1-yl)benzamide

Database IDs

• MDL Number: MFCD06010206
• PubChem SID: 160993652
• PubChem CID: 1076263

CALCULATED PROPERTIES

• Acid pKa: 15.391352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50504315
• LogD (pH = 7.4): 0.50875396
• Log P: 0.50880146
• Molar Refractivity: 61.8064 cm^3
• Polarizability: 22.078777 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