3-amino-4-chloro-N-methyl-N-phenylbenzamide

• ChemBase ID: 277679
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(N(c1ccccc1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(N(c1ccccc1)C)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-17(11-5-3-2-4-6-11)14(18)10-7-8-12(15)13(16)9-10/h2-9H,16H2,1H3
• InChIKey: AXFQOOCNDMQBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-chloro-N-methyl-N-phenylbenzamide
• IUPAC Traditional name: 3-amino-4-chloro-N-methyl-N-phenylbenzamide
• Synonyms: 3-amino-4-chloro-N-methyl-N-phenylbenzamide

Database IDs

• MDL Number: MFCD09045773
• PubChem SID: 164333589
• PubChem CID: 16773425

CALCULATED PROPERTIES

• Acid pKa: 19.856047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7042403
• LogD (pH = 7.4): 2.7043145
• Log P: 2.7043154
• Molar Refractivity: 74.2126 cm^3
• Polarizability: 27.786833 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): 2.493

Product Information

• Purity: 95%