N-(2-aminoethyl)-4-bromobenzamide

• ChemBase ID: 262019
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: C(=O)(c1ccc(cc1)Br)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H11BrN2O/c10-8-3-1-7(2-4-8)9(13)12-6-5-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: NAZZZOYVGVVJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4-bromobenzamide
• IUPAC Traditional name: N-(2-aminoethyl)-4-bromobenzamide
• Synonyms: N-(2-aminoethyl)-4-bromobenzamide

Database IDs

• MDL Number: MFCD09740066
• PubChem SID: 164317929
• PubChem CID: 10847785

CALCULATED PROPERTIES

• Acid pKa: 14.776412
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9224079
• LogD (pH = 7.4): -0.72845435
• Log P: 1.019331
• Molar Refractivity: 55.6057 cm^3
• Polarizability: 21.186853 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%