3-amino-N-benzyl-4-chloro-N-methylbenzamide

• ChemBase ID: 261284
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: C(=O)(N(Cc1ccccc1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)N)Cl)Cc1ccccc1
• InChI: InChI=1S/C15H15ClN2O/c1-18(10-11-5-3-2-4-6-11)15(19)12-7-8-13(16)14(17)9-12/h2-9H,10,17H2,1H3
• InChIKey: MTQMQRFOAMBALM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzyl-4-chloro-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-benzyl-4-chloro-N-methylbenzamide
• Synonyms: 3-amino-N-benzyl-4-chloro-N-methylbenzamide

Database IDs

• MDL Number: MFCD09811580
• PubChem SID: 164317194
• PubChem CID: 20116213

CALCULATED PROPERTIES

• Acid pKa: 19.934425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7707295
• LogD (pH = 7.4): 2.7708287
• Log P: 2.7708302
• Molar Refractivity: 79.0476 cm^3
• Polarizability: 29.443653 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%