N-(3-aminophenyl)cyclopentanecarboxamide

• ChemBase ID: 45490
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(Nc1cc(N)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)N
• InChI: InChI=1S/C12H16N2O/c13-10-6-3-7-11(8-10)14-12(15)9-4-1-2-5-9/h3,6-9H,1-2,4-5,13H2,(H,14,15)
• InChIKey: AUAWVGGRDZZBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-aminophenyl)cyclopentanecarboxamide
• Synonyms: N-(3-Aminophenyl)cyclopentanecarboxamide

Database IDs

• CAS Number: 919800-19-4
• MDL Number: MFCD09047167
• PubChem SID: 162050253
• PubChem CID: 16774766

CALCULATED PROPERTIES

• Acid pKa: 13.966273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0367613
• LogD (pH = 7.4): 2.050782
• Log P: 2.0509639
• Molar Refractivity: 62.2226 cm^3
• Polarizability: 22.984304 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