2-ethyl-6-methyl-N-[2-(3-methylphenoxy)propyl]aniline

• ChemBase ID: 29210
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: N(c1c(cccc1CC)C)CC(Oc1cc(ccc1)C)C
• Canonical SMILES: CCc1cccc(c1NCC(Oc1cccc(c1)C)C)C
• InChI: InChI=1S/C19H25NO/c1-5-17-10-7-9-15(3)19(17)20-13-16(4)21-18-11-6-8-14(2)12-18/h6-12,16,20H,5,13H2,1-4H3
• InChIKey: GCYGKUBFJIPECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-[2-(3-methylphenoxy)propyl]aniline
• IUPAC Traditional name: 2-ethyl-6-methyl-N-[2-(3-methylphenoxy)propyl]aniline
• Synonyms: 2-Ethyl-6-methyl-N-[2-(3-methylphenoxy)propyl]-aniline

Database IDs

• MDL Number: MFCD10687828
• PubChem SID: 160992517
• PubChem CID: 46736243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4785104
• LogD (pH = 7.4): 5.491316
• Log P: 5.4914813
• Molar Refractivity: 90.9474 cm^3
• Polarizability: 34.449238 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false