2,6-dimethyl-N-[2-(4-methylphenoxy)propyl]aniline

• ChemBase ID: 29179
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: N(c1c(cccc1C)C)CC(Oc1ccc(cc1)C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C)CNc1c(C)cccc1C
• InChI: InChI=1S/C18H23NO/c1-13-8-10-17(11-9-13)20-16(4)12-19-18-14(2)6-5-7-15(18)3/h5-11,16,19H,12H2,1-4H3
• InChIKey: LEUJZAUYWMVKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[2-(4-methylphenoxy)propyl]aniline
• IUPAC Traditional name: 2,6-dimethyl-N-[2-(4-methylphenoxy)propyl]aniline
• Synonyms: 2,6-Dimethyl-N-[2-(4-methylphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687803
• PubChem SID: 160992486
• PubChem CID: 46736237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0313797
• LogD (pH = 7.4): 5.046714
• Log P: 5.0469127
• Molar Refractivity: 86.3464 cm^3
• Polarizability: 32.60282 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false