N-(4-amino-2,5-diethoxyphenyl)butanamide

• ChemBase ID: 30664
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(cc(c(cc1OCC)N)OCC)NC(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1cc(OCC)c(cc1OCC)N
• InChI: InChI=1S/C14H22N2O3/c1-4-7-14(17)16-11-9-12(18-5-2)10(15)8-13(11)19-6-3/h8-9H,4-7,15H2,1-3H3,(H,16,17)
• InChIKey: DOWSBNVMXNDKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2,5-diethoxyphenyl)butanamide
• IUPAC Traditional name: N-(4-amino-2,5-diethoxyphenyl)butanamide
• Synonyms: N-(4-Amino-2,5-diethoxy-phenyl)-butyramide

Database IDs

• MDL Number: MFCD08899203
• PubChem SID: 160993971
• PubChem CID: 18524628

CALCULATED PROPERTIES

• Acid pKa: 12.990869
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9185426
• LogD (pH = 7.4): 1.9253199
• Log P: 1.9254081
• Molar Refractivity: 77.2729 cm^3
• Polarizability: 28.756905 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false