N-(4-aminophenyl)-2-(azocan-1-yl)acetamide

• ChemBase ID: 268999
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(Nc1ccc(N)cc1)CN1CCCCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)CN1CCCCCCC1
• InChI: InChI=1S/C15H23N3O/c16-13-6-8-14(9-7-13)17-15(19)12-18-10-4-2-1-3-5-11-18/h6-9H,1-5,10-12,16H2,(H,17,19)
• InChIKey: IANDZERBLXSPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(azocan-1-yl)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(azocan-1-yl)acetamide
• Synonyms: N-(4-aminophenyl)-2-(azocan-1-yl)acetamide

Database IDs

• MDL Number: MFCD12556560
• PubChem SID: 164324909
• PubChem CID: 28799977

CALCULATED PROPERTIES

• Acid pKa: 14.946024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5697521
• LogD (pH = 7.4): 1.2092884
• Log P: 2.0130322
• Molar Refractivity: 80.3944 cm^3
• Polarizability: 30.038576 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.397

Product Information

• Purity: 95%