2,5-dimethyl-N-[2-(3-methylphenoxy)propyl]aniline

• ChemBase ID: 28941
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(NCC(Oc2cc(ccc2)C)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cccc(c1)C)CNc1cc(C)ccc1C
• InChI: InChI=1S/C18H23NO/c1-13-6-5-7-17(10-13)20-16(4)12-19-18-11-14(2)8-9-15(18)3/h5-11,16,19H,12H2,1-4H3
• InChIKey: YVYXQWLJHLMCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[2-(3-methylphenoxy)propyl]aniline
• IUPAC Traditional name: 2,5-dimethyl-N-[2-(3-methylphenoxy)propyl]aniline
• Synonyms: 2,5-Dimethyl-N-[2-(3-methylphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687611
• PubChem SID: 160992248
• PubChem CID: 46736177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0255446
• LogD (pH = 7.4): 5.046637
• Log P: 5.0469127
• Molar Refractivity: 86.3464 cm^3
• Polarizability: 32.603107 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