N-(3-aminophenyl)octanamide

• ChemBase ID: 22685
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: C(=O)(Nc1cc(N)ccc1)CCCCCCC
• Canonical SMILES: CCCCCCCC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C14H22N2O/c1-2-3-4-5-6-10-14(17)16-13-9-7-8-12(15)11-13/h7-9,11H,2-6,10,15H2,1H3,(H,16,17)
• InChIKey: WNLMUPLRUVFLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997106
• PubChem SID: 160985992
• PubChem CID: 43125164

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.127952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2919214
• LogD (pH = 7.4): 3.3052368
• Log P: 3.3054094
• Molar Refractivity: 73.2533 cm^3
• Polarizability: 27.404028 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false