2-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]acetamide

• ChemBase ID: 256506
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: C(=O)(NCCN(C)C)Cc1ccc(N)cc1
• Canonical SMILES: CN(CCNC(=O)Cc1ccc(cc1)N)C
• InChI: InChI=1S/C12H19N3O/c1-15(2)8-7-14-12(16)9-10-3-5-11(13)6-4-10/h3-6H,7-9,13H2,1-2H3,(H,14,16)
• InChIKey: FVHWBMZISVEMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]acetamide
• Synonyms: 2-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]acetamide

Database IDs

• MDL Number: MFCD09044244
• PubChem SID: 164312416
• PubChem CID: 10704226

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.6990378
• LogD (pH = 7.4): -0.9225706
• Log P: 0.21744612
• Molar Refractivity: 66.804 cm^3
• Polarizability: 25.250885 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.127045
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 0.056

Product Information

• Purity: 95%