4-amino-2-chloro-N,N-diethylbenzamide

• ChemBase ID: 256935
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: c1(C(=O)N(CC)CC)c(cc(cc1)N)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cc1Cl)N)CC
• InChI: InChI=1S/C11H15ClN2O/c1-3-14(4-2)11(15)9-6-5-8(13)7-10(9)12/h5-7H,3-4,13H2,1-2H3
• InChIKey: RJFITOJPVXDCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N,N-diethylbenzamide
• IUPAC Traditional name: 4-amino-2-chloro-N,N-diethylbenzamide
• Synonyms: 4-amino-2-chloro-N,N-diethylbenzamide

Database IDs

• MDL Number: MFCD09043181
• PubChem SID: 164312845
• PubChem CID: 16770890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7591275
• LogD (pH = 7.4): 1.7599622
• Log P: 1.7599729
• Molar Refractivity: 63.9322 cm^3
• Polarizability: 23.560547 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%