2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride

• ChemBase ID: 233313
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(CNC(=O)CCl)(N(C)C)c1ccccc1.Cl
• Canonical SMILES: ClCC(=O)NCC(c1ccccc1)N(C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-15(2)11(9-14-12(16)8-13)10-6-4-3-5-7-10;/h3-7,11H,8-9H2,1-2H3,(H,14,16);1H
• InChIKey: DDHDPOHVQSEZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[2-(dimethylamino)-2-phenylethyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447129
• PubChem SID: 164289223
• PubChem CID: 20847994

CALCULATED PROPERTIES

• Acid pKa: 13.467731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1391035
• LogD (pH = 7.4): 0.6344911
• Log P: 1.5336163
• Molar Refractivity: 66.4177 cm^3
• Polarizability: 25.927319 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 165°C
• Hydrophobicity(logP): 1.816

Product Information

• Purity: 95%
• Salt Data: HCl