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

• ChemBase ID: 29241
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: c1(ccc(cc1)CNCC)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)CNCC
• InChI: InChI=1S/C15H25NO/c1-3-5-6-7-12-17-15-10-8-14(9-11-15)13-16-4-2/h8-11,16H,3-7,12-13H2,1-2H3
• InChIKey: ZILQGOMYWXKYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687858
• PubChem SID: 160992548
• PubChem CID: 28308523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7494976
• LogD (pH = 7.4): 1.7096661
• Log P: 3.9437678
• Molar Refractivity: 73.5934 cm^3
• Polarizability: 29.145044 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false