N-(4-aminophenyl)cyclobutanecarboxamide

• ChemBase ID: 45486
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: C(=O)(Nc1ccc(N)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)N
• InChI: InChI=1S/C11H14N2O/c12-9-4-6-10(7-5-9)13-11(14)8-2-1-3-8/h4-8H,1-3,12H2,(H,13,14)
• InChIKey: QEPMBVBWNPHZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-(4-aminophenyl)cyclobutanecarboxamide
• Synonyms: N-(4-Aminophenyl)cyclobutanecarboxamide

Database IDs

• MDL Number: MFCD09043834
• PubChem SID: 162050249
• PubChem CID: 16771533

CALCULATED PROPERTIES

• Acid pKa: 15.684767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5916111
• LogD (pH = 7.4): 1.6062058
• Log P: 1.6063951
• Molar Refractivity: 57.6216 cm^3
• Polarizability: 21.140903 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false