4-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 21478
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(N1CCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCCC1
• InChI: InChI=1S/C11H14N2O/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8,12H2
• InChIKey: WDNQOCWBZBGFHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)(1-pyrrolidinyl)methanone; 4-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 56302-41-1
• MDL Number: MFCD02046794
• PubChem SID: 160984785
• PubChem CID: 577800

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8447336
• LogD (pH = 7.4): 0.8480671
• Log P: 0.8481098
• Molar Refractivity: 57.1712 cm^3
• Polarizability: 20.934376 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%