hexadecyl({[3-(propan-2-yloxy)phenyl]methyl})amine

• ChemBase ID: 28962
• Molecular Formular: C26H47NO
• Molecular Mass: 389.65748
• Monoisotopic Mass: 389.36576513
• SMILES: c1(OC(C)C)cc(CNCCCCCCCCCCCCCCCC)ccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCNCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H47NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23-25-19-18-20-26(22-25)28-24(2)3/h18-20,22,24,27H,4-17,21,23H2,1-3H3
• InChIKey: VHONFOJLJLCJGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl({[3-(propan-2-yloxy)phenyl]methyl})amine
• IUPAC Traditional name: hexadecyl[(3-isopropoxyphenyl)methyl]amine
• Synonyms: N-(3-Isopropoxybenzyl)-1-hexadecanamine

Database IDs

• MDL Number: MFCD10687626
• PubChem SID: 160992269
• PubChem CID: 46736186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.6032705
• LogD (pH = 7.4): 6.4926047
• Log P: 8.806029
• Molar Refractivity: 124.0222 cm^3
• Polarizability: 49.45981 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false