[(4-butoxyphenyl)methyl](hexadecyl)amine

• ChemBase ID: 28906
• Molecular Formular: C27H49NO
• Molecular Mass: 403.68406
• Monoisotopic Mass: 403.38141519
• SMILES: c1(ccc(cc1)CNCCCCCCCCCCCCCCCC)OCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1ccc(cc1)OCCCC
• InChI: InChI=1S/C27H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-28-25-26-19-21-27(22-20-26)29-24-6-4-2/h19-22,28H,3-18,23-25H2,1-2H3
• InChIKey: VADYIMYGOUICRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-butoxyphenyl)methyl](hexadecyl)amine
• IUPAC Traditional name: [(4-butoxyphenyl)methyl](hexadecyl)amine
• Synonyms: N-(4-Butoxybenzyl)-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687584
• PubChem SID: 160992213
• PubChem CID: 46736166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.1481943
• LogD (pH = 7.4): 6.982597
• Log P: 9.356545
• Molar Refractivity: 128.7284 cm^3
• Polarizability: 51.306835 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false