3-(hexyloxy)-N-[(3-methylphenyl)methyl]aniline

• ChemBase ID: 29443
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: N(c1cc(OCCCCCC)ccc1)Cc1cc(ccc1)C
• Canonical SMILES: CCCCCCOc1cccc(c1)NCc1cccc(c1)C
• InChI: InChI=1S/C20H27NO/c1-3-4-5-6-13-22-20-12-8-11-19(15-20)21-16-18-10-7-9-17(2)14-18/h7-12,14-15,21H,3-6,13,16H2,1-2H3
• InChIKey: YKRGEPCSRFKNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hexyloxy)-N-[(3-methylphenyl)methyl]aniline
• IUPAC Traditional name: 3-(hexyloxy)-N-[(3-methylphenyl)methyl]aniline
• Synonyms: 3-(Hexyloxy)-N-(3-methylbenzyl)aniline

Database IDs

• MDL Number: MFCD10688044
• PubChem SID: 160992750
• PubChem CID: 28308767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.735249
• LogD (pH = 7.4): 5.7392325
• Log P: 5.7392836
• Molar Refractivity: 95.4444 cm^3
• Polarizability: 36.45296 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false