3-amino-N-(2-phenylethyl)benzamide

• ChemBase ID: 23324
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(c1cc(N)ccc1)NCCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C15H16N2O/c16-14-8-4-7-13(11-14)15(18)17-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,16H2,(H,17,18)
• InChIKey: RUCCIRQTLQFVOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-amino-N-(2-phenylethyl)benzamide
• Synonyms: 3-Amino-N-phenethylbenzamide; 3-amino-N-(2-phenylethyl)benzamide

Database IDs

• CAS Number: 81882-72-6
• MDL Number: MFCD08691857
• PubChem SID: 160986631
• PubChem CID: 10800088

CALCULATED PROPERTIES

• Acid pKa: 15.1453705
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2293615
• LogD (pH = 7.4): 2.2317402
• Log P: 2.2317705
• Molar Refractivity: 74.1011 cm^3
• Polarizability: 27.586971 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false