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

• ChemBase ID: 21556
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(c1c(N)cccc1)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccccc1N
• InChI: InChI=1S/C15H16N2O/c1-11(12-7-3-2-4-8-12)17-15(18)13-9-5-6-10-14(13)16/h2-11H,16H2,1H3,(H,17,18)
• InChIKey: KBRHMOXICLSVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 2-amino-N-(1-phenylethyl)benzamide
• Synonyms: 2-Amino-N-(1-phenylethyl)benzamide; 2-Amino-N-(1-phenyl-ethyl)-benzamide

Database IDs

• CAS Number: 85592-80-9
• MDL Number: MFCD00115985
• PubChem SID: 160984863
• PubChem CID: 2797236

CALCULATED PROPERTIES

• Acid pKa: 15.483669
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.008698
• LogD (pH = 7.4): 3.009672
• Log P: 3.0096843
• Molar Refractivity: 73.7649 cm^3
• Polarizability: 27.585472 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.831

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%