2-[(3-aminophenyl)(benzyl)amino]acetamide

• ChemBase ID: 270248
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: N(c1cc(N)ccc1)(CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CN(c1cccc(c1)N)Cc1ccccc1
• InChI: InChI=1S/C15H17N3O/c16-13-7-4-8-14(9-13)18(11-15(17)19)10-12-5-2-1-3-6-12/h1-9H,10-11,16H2,(H2,17,19)
• InChIKey: GQFKBZIEFJCYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminophenyl)(benzyl)amino]acetamide
• IUPAC Traditional name: 2-[(3-aminophenyl)(benzyl)amino]acetamide
• Synonyms: 2-[(3-aminophenyl)(benzyl)amino]acetamide

Database IDs

• MDL Number: MFCD17167239
• PubChem SID: 164326158
• PubChem CID: 50989595

CALCULATED PROPERTIES

• Acid pKa: 16.421385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5567967
• LogD (pH = 7.4): 1.646602
• Log P: 1.6478776
• Molar Refractivity: 77.7064 cm^3
• Polarizability: 28.937616 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.442

Product Information

• Purity: 95%