hexadecyl({[4-(hexyloxy)phenyl]methyl})amine

• ChemBase ID: 28903
• Molecular Formular: C29H53NO
• Molecular Mass: 431.73722
• Monoisotopic Mass: 431.41271532
• SMILES: c1(ccc(cc1)CNCCCCCCCCCCCCCCCC)OCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1ccc(cc1)OCCCCCC
• InChI: InChI=1S/C29H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-25-30-27-28-21-23-29(24-22-28)31-26-20-8-6-4-2/h21-24,30H,3-20,25-27H2,1-2H3
• InChIKey: HVEWAUOCLGUZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl({[4-(hexyloxy)phenyl]methyl})amine
• IUPAC Traditional name: hexadecyl({[4-(hexyloxy)phenyl]methyl})amine
• Synonyms: N-[4-(Hexyloxy)benzyl]-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687582
• PubChem SID: 160992210
• PubChem CID: 46736165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.037332
• LogD (pH = 7.4): 7.871734
• Log P: 10.245683
• Molar Refractivity: 137.9304 cm^3
• Polarizability: 55.000675 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false