2-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 15797
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1ccc(c(c1)C(=O)N1CCCC1)N
• Canonical SMILES: Nc1ccccc1C(=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O/c12-10-6-2-1-5-9(10)11(14)13-7-3-4-8-13/h1-2,5-6H,3-4,7-8,12H2
• InChIKey: AAHCONIDGZPHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 2-(pyrrolidine-1-carbonyl)aniline
• Synonyms: 2-(pyrrolidin-1-ylcarbonyl)aniline; [2-(Pyrrolidin-1-ylcarbonyl)phenyl]amine

Database IDs

• CAS Number: 52745-20-7
• MDL Number: MFCD00034732
• PubChem SID: 160979104
• PubChem CID: 713136

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.49719
• LogD (pH = 7.4): 1.4980981
• Log P: 1.4981097
• Molar Refractivity: 57.1712 cm^3
• Polarizability: 20.936285 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%