4-(2-phenylpyrrolidine-1-carbonyl)aniline

• ChemBase ID: 272842
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1(C(=O)c2ccc(N)cc2)C(c2ccccc2)CCC1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C17H18N2O/c18-15-10-8-14(9-11-15)17(20)19-12-4-7-16(19)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12,18H2
• InChIKey: PIYUEHXOOIMKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylpyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(2-phenylpyrrolidine-1-carbonyl)aniline
• Synonyms: 4-[(2-phenylpyrrolidin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD12685127
• PubChem SID: 164328752
• PubChem CID: 43575418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6293046
• LogD (pH = 7.4): 2.6323116
• Log P: 2.63235
• Molar Refractivity: 81.454 cm^3
• Polarizability: 30.537958 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.702

Product Information

• Purity: 95%