2-(benzylamino)-N-(2,3-dichlorophenyl)acetamide

• ChemBase ID: 16499
• Molecular Formular: C15H14Cl2N2O
• Molecular Mass: 309.19046
• Monoisotopic Mass: 308.04831844
• SMILES: c1(c(c(ccc1)Cl)Cl)NC(=O)CNCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)CNCc1ccccc1
• InChI: InChI=1S/C15H14Cl2N2O/c16-12-7-4-8-13(15(12)17)19-14(20)10-18-9-11-5-2-1-3-6-11/h1-8,18H,9-10H2,(H,19,20)
• InChIKey: FRSKJPVCUZGDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-N-(2,3-dichlorophenyl)acetamide
• IUPAC Traditional name: 2-(benzylamino)-N-(2,3-dichlorophenyl)acetamide
• Synonyms: 2-Benzylamino-N-(2,3-dichloro-phenyl)-acetamide

Database IDs

• MDL Number: MFCD02049368
• PubChem SID: 160979806
• PubChem CID: 839680

CALCULATED PROPERTIES

• Acid pKa: 12.09152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0866029
• LogD (pH = 7.4): 2.8178751
• Log P: 3.6519692
• Molar Refractivity: 83.2775 cm^3
• Polarizability: 31.947754 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false