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

• ChemBase ID: 272946
• Molecular Formular: C10H14ClFN2O
• Molecular Mass: 232.6823632
• Monoisotopic Mass: 232.07786898
• SMILES: C(=O)(c1ccc(cc1)F)NCCCN.Cl
• Canonical SMILES: NCCCNC(=O)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H13FN2O.ClH/c11-9-4-2-8(3-5-9)10(14)13-7-1-6-12;/h2-5H,1,6-7,12H2,(H,13,14);1H
• InChIKey: GLXDGRJZUWZARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483221
• PubChem SID: 164328856
• PubChem CID: 53516676

CALCULATED PROPERTIES

• Acid pKa: 14.766748
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5552955
• LogD (pH = 7.4): -1.8312027
• Log P: 0.45324004
• Molar Refractivity: 53.0647 cm^3
• Polarizability: 19.888248 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%