3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 23356
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(N1CCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O/c12-10-5-3-4-9(8-10)11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7,12H2
• InChIKey: DKAPTTYZYHVSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (3-Aminophenyl)(1-pyrrolidinyl)methanone; 3-(1-pyrrolidinylcarbonyl)aniline; (3-aminophenyl)(pyrrolidin-1-yl)methanone; 3-(pyrrolidin-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 160647-74-5
• MDL Number: MFCD09045578
• PubChem SID: 160986663
• PubChem CID: 16642941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84560823
• LogD (pH = 7.4): 0.8480782
• Log P: 0.8481098
• Molar Refractivity: 57.1712 cm^3
• Polarizability: 20.935213 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%