5-amino-2-chloro-N-[2-(diethylamino)ethyl]benzamide

• ChemBase ID: 242689
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: c1(C(=O)NCCN(CC)CC)c(ccc(c1)N)Cl
• Canonical SMILES: CCN(CCNC(=O)c1cc(N)ccc1Cl)CC
• InChI: InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)11-9-10(15)5-6-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
• InChIKey: MHDKMRSSHCIOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-[2-(diethylamino)ethyl]benzamide
• IUPAC Traditional name: 5-amino-2-chloro-N-[2-(diethylamino)ethyl]benzamide
• Synonyms: 5-amino-2-chloro-N-[2-(diethylamino)ethyl]benzamide

Database IDs

• MDL Number: MFCD09742311
• PubChem SID: 164298599
• PubChem CID: 16795485

CALCULATED PROPERTIES

• Acid pKa: 13.694443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6671718
• LogD (pH = 7.4): -0.09315974
• Log P: 1.5549413
• Molar Refractivity: 77.0546 cm^3
• Polarizability: 28.752457 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%