N-[2-(4-ethylphenoxy)propyl]-3-methylaniline

• ChemBase ID: 29144
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: N(c1cc(ccc1)C)CC(Oc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OC(CNc1cccc(c1)C)C
• InChI: InChI=1S/C18H23NO/c1-4-16-8-10-18(11-9-16)20-15(3)13-19-17-7-5-6-14(2)12-17/h5-12,15,19H,4,13H2,1-3H3
• InChIKey: IQOIMRCOURAPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethylphenoxy)propyl]-3-methylaniline
• IUPAC Traditional name: N-[2-(4-ethylphenoxy)propyl]-3-methylaniline
• Synonyms: N-[2-(4-Ethylphenoxy)propyl]-3-methylaniline

Database IDs

• MDL Number: MFCD10687771
• PubChem SID: 160992451
• PubChem CID: 46736232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.952322
• LogD (pH = 7.4): 4.9777265
• Log P: 4.9780602
• Molar Refractivity: 85.9062 cm^3
• Polarizability: 32.682335 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false