4-amino-N-(1-phenylethyl)benzamide

• ChemBase ID: 23420
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(NC(c1ccccc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C15H16N2O/c1-11(12-5-3-2-4-6-12)17-15(18)13-7-9-14(16)10-8-13/h2-11H,16H2,1H3,(H,17,18)
• InChIKey: LRMURALCBANCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-amino-N-(1-phenylethyl)benzamide
• Synonyms: 4-Amino-N-(1-phenylethyl)benzamide

Database IDs

• CAS Number: 85592-75-2
• MDL Number: MFCD01666807
• PubChem SID: 160986727
• PubChem CID: 126157

CALCULATED PROPERTIES

• Acid pKa: 15.833181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3564703
• LogD (pH = 7.4): 2.3596437
• Log P: 2.3596845
• Molar Refractivity: 73.7649 cm^3
• Polarizability: 27.583515 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false