5-amino-N-benzyl-2-chloro-N-ethylbenzamide

• ChemBase ID: 260763
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: c1(C(=O)N(Cc2ccccc2)CC)c(ccc(c1)N)Cl
• Canonical SMILES: CCN(C(=O)c1cc(N)ccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C16H17ClN2O/c1-2-19(11-12-6-4-3-5-7-12)16(20)14-10-13(18)8-9-15(14)17/h3-10H,2,11,18H2,1H3
• InChIKey: AEJKTUVFAFYFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-benzyl-2-chloro-N-ethylbenzamide
• IUPAC Traditional name: 5-amino-N-benzyl-2-chloro-N-ethylbenzamide
• Synonyms: 5-amino-N-benzyl-2-chloro-N-ethylbenzamide

Database IDs

• MDL Number: MFCD10021773
• PubChem SID: 164316673
• PubChem CID: 28722906

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1268632
• LogD (pH = 7.4): 3.1276283
• Log P: 3.127638
• Molar Refractivity: 83.7962 cm^3
• Polarizability: 31.284197 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.441

Product Information

• Purity: 95%