2-(ethylamino)-N-(2-methylphenyl)propanamide

• ChemBase ID: 168412
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1ccc(c(c1)NC(=O)C(NCC)C)C
• Canonical SMILES: CCNC(C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C12H18N2O/c1-4-13-10(3)12(15)14-11-8-6-5-7-9(11)2/h5-8,10,13H,4H2,1-3H3,(H,14,15)
• InChIKey: NAXASDSUCOOCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 2-ethylamino-2,6-acetoxylidine
• Synonyms: 2-(Ethylamino)-o-propionotoluidide Hydrochloride; 2-(Ethylamino)-N-(2-methylphenyl)propanamide Hydrochloride

Database IDs

• CAS Number: 35891-75-9
• PubChem SID: 162262544
• PubChem CID: 71316539

CALCULATED PROPERTIES

• Acid pKa: 13.508993
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.74568003
• LogD (pH = 7.4): 0.8697618
• Log P: 2.1584003
• Molar Refractivity: 63.339 cm^3
• Polarizability: 24.03002 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E899175

A substituted toluidide for use as local anaesthetics.

REFERENCES

• Nussbaum, M., et al.: J. Pharm. Biomed. Anal., 27, 983 (2002)