2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride

• ChemBase ID: 251625
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: c1(N(CCNC(=O)CCl)CC)cc(ccc1)C.Cl
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)CCl.Cl
• InChI: InChI=1S/C13H19ClN2O.ClH/c1-3-16(8-7-15-13(17)10-14)12-6-4-5-11(2)9-12;/h4-6,9H,3,7-8,10H2,1-2H3,(H,15,17);1H
• InChIKey: PKENWLHMNDKJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride
• Synonyms: 2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride

Database IDs

• CAS Number: 42992-30-3
• MDL Number: MFCD07692332
• PubChem SID: 164307535
• PubChem CID: 16271286

CALCULATED PROPERTIES

• Acid pKa: 13.679623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3667269
• LogD (pH = 7.4): 2.5085802
• Log P: 2.5107257
• Molar Refractivity: 72.4232 cm^3
• Polarizability: 27.31189 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%
• Salt Data: HCl