N-(2-aminophenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 259114
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(Nc1c(N)cccc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Nc1ccccc1N
• InChI: InChI=1S/C11H15N3O/c12-9-5-1-2-6-10(9)13-11(15)14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,12H2,(H,13,15)
• InChIKey: RUEAKYFPSQWICN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-aminophenyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-aminophenyl)pyrrolidine-1-carboxamide

Database IDs

• MDL Number: MFCD11857948
• PubChem SID: 164315024
• PubChem CID: 39870970

CALCULATED PROPERTIES

• Acid pKa: 13.347633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8987292
• LogD (pH = 7.4): 0.90159714
• Log P: 0.9016343
• Molar Refractivity: 61.6325 cm^3
• Polarizability: 22.280043 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.064

Product Information

• Purity: 95%