1-[4-(ethylamino)-2-hydroxy-5-nitro-3-propylphenyl]ethan-1-one

• ChemBase ID: 79565
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [N+](=O)(c1c(c(c(c(c1)C(=O)C)O)CCC)NCC)[O-]
• Canonical SMILES: CCCc1c(O)c(cc(c1NCC)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C13H18N2O4/c1-4-6-9-12(14-5-2)11(15(18)19)7-10(8(3)16)13(9)17/h7,14,17H,4-6H2,1-3H3
• InChIKey: NISBULGMQSAHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethylamino)-2-hydroxy-5-nitro-3-propylphenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(ethylamino)-2-hydroxy-5-nitro-3-propylphenyl]ethanone
• Synonyms: 1-[4-(ethylamino)-2-hydroxy-5-nitro-3-propylphenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00100405
• PubChem SID: 162044328
• PubChem CID: 2775217

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.158956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6985137
• LogD (pH = 7.4): 3.6303551
• Log P: 3.699457
• Molar Refractivity: 74.952 cm^3
• Polarizability: 26.849894 Å^3
• Polar Surface Area: 95.15 Å^2