2-chloro-N-{4-[ethyl(propan-2-yl)amino]phenyl}acetamide hydrochloride

• ChemBase ID: 229256
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: N(c1ccc(NC(=O)CCl)cc1)(C(C)C)CC.Cl
• Canonical SMILES: CCN(c1ccc(cc1)NC(=O)CCl)C(C)C.Cl
• InChI: InChI=1S/C13H19ClN2O.ClH/c1-4-16(10(2)3)12-7-5-11(6-8-12)15-13(17)9-14;/h5-8,10H,4,9H2,1-3H3,(H,15,17);1H
• InChIKey: NAWIFQYVUQWTHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[ethyl(propan-2-yl)amino]phenyl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{4-[ethyl(isopropyl)amino]phenyl}acetamide hydrochloride
• Synonyms: 2-chloro-N-{4-[ethyl(isopropyl)amino]phenyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD08143663
• PubChem SID: 164285166
• PubChem CID: 20847874

CALCULATED PROPERTIES

• Acid pKa: 14.818502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7143703
• LogD (pH = 7.4): 2.981793
• Log P: 2.9865348
• Molar Refractivity: 74.0188 cm^3
• Polarizability: 27.373642 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%
• Salt Data: HCl