N-(3-aminopropyl)-4-hydroxybenzamide hydrochloride

• ChemBase ID: 268335
• Molecular Formular: C10H15ClN2O2
• Molecular Mass: 230.6913
• Monoisotopic Mass: 230.08220541
• SMILES: C(=O)(c1ccc(cc1)O)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C10H14N2O2.ClH/c11-6-1-7-12-10(14)8-2-4-9(13)5-3-8;/h2-5,13H,1,6-7,11H2,(H,12,14);1H
• InChIKey: RZDODLVYISWSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-4-hydroxybenzamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-4-hydroxybenzamide hydrochloride
• Synonyms: N-(3-aminopropyl)-4-hydroxybenzamide hydrochloride

Database IDs

• MDL Number: MFCD16622088
• PubChem SID: 164324245
• PubChem CID: 47003285

CALCULATED PROPERTIES

• Acid pKa: 8.456563
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9500659
• LogD (pH = 7.4): -1.8502401
• Log P: -0.9419763
• Molar Refractivity: 54.8292 cm^3
• Polarizability: 20.817242 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%