N-(2-aminoethyl)-4-hydroxybenzamide

• ChemBase ID: 259099
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: C(=O)(c1ccc(cc1)O)NCCN
• Canonical SMILES: NCCNC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C9H12N2O2/c10-5-6-11-9(13)7-1-3-8(12)4-2-7/h1-4,12H,5-6,10H2,(H,11,13)
• InChIKey: UKTLWMQAFZSILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09806332
• PubChem SID: 164315009
• PubChem CID: 3018982

CALCULATED PROPERTIES

• Acid pKa: 8.395981
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9501774
• LogD (pH = 7.4): -1.646427
• Log P: -0.8762889
• Molar Refractivity: 49.9638 cm^3
• Polarizability: 18.979687 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 0.046

Product Information

• Purity: 95%