N-(3-aminophenyl)hexanamide

• ChemBase ID: 22681
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1cc(N)ccc1)CCCCC
• Canonical SMILES: CCCCCC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C12H18N2O/c1-2-3-4-8-12(15)14-11-7-5-6-10(13)9-11/h5-7,9H,2-4,8,13H2,1H3,(H,14,15)
• InChIKey: XPCCFWSCQQDMIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859623
• PubChem SID: 160985988
• PubChem CID: 10726980

CALCULATED PROPERTIES

• Acid pKa: 14.127952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.402784
• LogD (pH = 7.4): 2.4160995
• Log P: 2.4162722
• Molar Refractivity: 64.0513 cm^3
• Polarizability: 23.715736 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