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

• ChemBase ID: 257211
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: C(=O)(NCC(N(C)C)c1ccccc1)C(Cl)C.Cl
• Canonical SMILES: CC(C(=O)NCC(c1ccccc1)N(C)C)Cl.Cl
• InChI: InChI=1S/C13H19ClN2O.ClH/c1-10(14)13(17)15-9-12(16(2)3)11-7-5-4-6-8-11;/h4-8,10,12H,9H2,1-3H3,(H,15,17);1H
• InChIKey: UGRZRKVRMVZGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099621
• PubChem SID: 164313121
• PubChem CID: 43810689

CALCULATED PROPERTIES

• Acid pKa: 13.483158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.57033396
• LogD (pH = 7.4): 1.2032639
• Log P: 2.1023805
• Molar Refractivity: 70.9116 cm^3
• Polarizability: 27.768353 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.345

Product Information

• Purity: 95%