2-(3-aminopyrrolidin-1-yl)benzamide

• ChemBase ID: 272826
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(c2c(C(=O)N)cccc2)CC(CC1)N
• Canonical SMILES: NC1CCN(C1)c1ccccc1C(=O)N
• InChI: InChI=1S/C11H15N3O/c12-8-5-6-14(7-8)10-4-2-1-3-9(10)11(13)15/h1-4,8H,5-7,12H2,(H2,13,15)
• InChIKey: LDZLPGWWCXDXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminopyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 2-(3-aminopyrrolidin-1-yl)benzamide
• Synonyms: 2-(3-aminopyrrolidin-1-yl)benzamide

Database IDs

• MDL Number: MFCD16667484
• PubChem SID: 164328736
• PubChem CID: 50989737

CALCULATED PROPERTIES

• Acid pKa: 14.862078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9285953
• LogD (pH = 7.4): -2.2516427
• Log P: 0.083148025
• Molar Refractivity: 60.0814 cm^3
• Polarizability: 22.462652 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%