N-(4-aminophenyl)hexanamide

• ChemBase ID: 23430
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1ccc(N)cc1)CCCCC
• Canonical SMILES: CCCCCC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C12H18N2O/c1-2-3-4-5-12(15)14-11-8-6-10(13)7-9-11/h6-9H,2-5,13H2,1H3,(H,14,15)
• InChIKey: VGKYWZIKOVHZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997453
• PubChem SID: 160986737
• PubChem CID: 17607858

CALCULATED PROPERTIES

• Acid pKa: 15.915154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.402163
• LogD (pH = 7.4): 2.4160914
• Log P: 2.4162722
• Molar Refractivity: 64.0513 cm^3
• Polarizability: 23.71465 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false