2,6-dimethyl-N-{[4-(pentyloxy)phenyl]methyl}aniline

• ChemBase ID: 29180
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: N(c1c(cccc1C)C)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNc1c(C)cccc1C
• InChI: InChI=1S/C20H27NO/c1-4-5-6-14-22-19-12-10-18(11-13-19)15-21-20-16(2)8-7-9-17(20)3/h7-13,21H,4-6,14-15H2,1-3H3
• InChIKey: JPYLZQRMYOXDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{[4-(pentyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2,6-dimethyl-N-{[4-(pentyloxy)phenyl]methyl}aniline
• Synonyms: 2,6-Dimethyl-N-[4-(pentyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687804
• PubChem SID: 160992487
• PubChem CID: 28308444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.799471
• LogD (pH = 7.4): 5.808026
• Log P: 5.8081365
• Molar Refractivity: 95.8846 cm^3
• Polarizability: 36.372086 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false