2-chloro-N-[4-(phenylamino)phenyl]-N-(propan-2-yl)acetamide

• ChemBase ID: 233153
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N(C(=O)CCl)(c1ccc(Nc2ccccc2)cc1)C(C)C
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)Nc1ccccc1)C(C)C
• InChI: InChI=1S/C17H19ClN2O/c1-13(2)20(17(21)12-18)16-10-8-15(9-11-16)19-14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3
• InChIKey: VBONXHKIHFYZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(phenylamino)phenyl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-N-[4-(phenylamino)phenyl]acetamide
• Synonyms: N-(4-anilinophenyl)-2-chloro-N-isopropylacetamide

Database IDs

• MDL Number: MFCD07687281
• PubChem SID: 164289063
• PubChem CID: 3830067

CALCULATED PROPERTIES

• Acid pKa: 16.781578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8256686
• LogD (pH = 7.4): 3.8256748
• Log P: 3.8256748
• Molar Refractivity: 86.4437 cm^3
• Polarizability: 33.278435 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.036

Product Information

• Purity: 95%