4-methyl-N-octylaniline

• ChemBase ID: 28985
• Molecular Formular: C15H25N
• Molecular Mass: 219.3657
• Monoisotopic Mass: 219.19869981
• SMILES: c1(NCCCCCCCC)ccc(cc1)C
• Canonical SMILES: CCCCCCCCNc1ccc(cc1)C
• InChI: InChI=1S/C15H25N/c1-3-4-5-6-7-8-13-16-15-11-9-14(2)10-12-15/h9-12,16H,3-8,13H2,1-2H3
• InChIKey: HMWJFEAMVBDZGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-octylaniline
• IUPAC Traditional name: 4-methyl-N-octylaniline
• Synonyms: N-(4-Methylphenyl)-N-octylamine

Database IDs

• MDL Number: MFCD10687643
• PubChem SID: 160992292
• PubChem CID: 11816856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8442235
• LogD (pH = 7.4): 5.058075
• Log P: 5.061619
• Molar Refractivity: 73.5706 cm^3
• Polarizability: 28.037632 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false