N-(4-aminophenyl)cyclopentanecarboxamide

• ChemBase ID: 45499
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(Nc1ccc(N)cc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H16N2O/c13-10-5-7-11(8-6-10)14-12(15)9-3-1-2-4-9/h5-9H,1-4,13H2,(H,14,15)
• InChIKey: PWYSPESAJXQYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044454
• PubChem SID: 162050262
• PubChem CID: 16772143

CALCULATED PROPERTIES

• Acid pKa: 15.684767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0355265
• LogD (pH = 7.4): 2.050766
• Log P: 2.0509639
• Molar Refractivity: 62.2226 cm^3
• Polarizability: 22.98322 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