N-(2-aminophenyl)-2-(cyclopent-2-en-1-yl)acetamide

• ChemBase ID: 271822
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: C(=O)(Nc1c(N)cccc1)CC1C=CCC1
• Canonical SMILES: O=C(Nc1ccccc1N)CC1C=CCC1
• InChI: InChI=1S/C13H16N2O/c14-11-7-3-4-8-12(11)15-13(16)9-10-5-1-2-6-10/h1,3-5,7-8,10H,2,6,9,14H2,(H,15,16)
• InChIKey: IQVUGXWFXKDEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminophenyl)-2-(cyclopent-2-en-1-yl)acetamide
• IUPAC Traditional name: N-(2-aminophenyl)-2-(cyclopent-2-en-1-yl)acetamide
• Synonyms: N-(2-aminophenyl)-2-(cyclopent-2-en-1-yl)acetamide

Database IDs

• MDL Number: MFCD12084053
• PubChem SID: 164327732
• PubChem CID: 43600036

CALCULATED PROPERTIES

• Acid pKa: 13.982402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8737223
• LogD (pH = 7.4): 1.8775939
• Log P: 1.8776436
• Molar Refractivity: 67.9143 cm^3
• Polarizability: 24.588522 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.541

Product Information

• Purity: 95%