N-(3-aminopropyl)-3-hydroxybenzamide

• ChemBase ID: 267184
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(O)ccc1)NCCCN
• Canonical SMILES: NCCCNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C10H14N2O2/c11-5-2-6-12-10(14)8-3-1-4-9(13)7-8/h1,3-4,7,13H,2,5-6,11H2,(H,12,14)
• InChIKey: MAWKLMNIHFOCLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-3-hydroxybenzamide
• IUPAC Traditional name: N-(3-aminopropyl)-3-hydroxybenzamide
• Synonyms: N-(3-aminopropyl)-3-hydroxybenzamide

Database IDs

• MDL Number: MFCD09933075
• PubChem SID: 164323094
• PubChem CID: 24694575

CALCULATED PROPERTIES

• Acid pKa: 8.778405
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.977431
• LogD (pH = 7.4): -2.023793
• Log P: -0.9118879
• Molar Refractivity: 54.8292 cm^3
• Polarizability: 20.817867 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%