N-[2-(2-methylphenyl)ethyl]-4-propoxyaniline

• ChemBase ID: 29316
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(c(C)cccc1)CCNc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)NCCc1ccccc1C
• InChI: InChI=1S/C18H23NO/c1-3-14-20-18-10-8-17(9-11-18)19-13-12-16-7-5-4-6-15(16)2/h4-11,19H,3,12-14H2,1-2H3
• InChIKey: UMNANFNVLATJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methylphenyl)ethyl]-4-propoxyaniline
• IUPAC Traditional name: N-[2-(2-methylphenyl)ethyl]-4-propoxyaniline
• Synonyms: N-(2-Methylphenethyl)-4-propoxyaniline

Database IDs

• MDL Number: MFCD10687921
• PubChem SID: 160992623
• PubChem CID: 28308617

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1590767
• LogD (pH = 7.4): 4.681071
• Log P: 4.6942387
• Molar Refractivity: 86.3964 cm^3
• Polarizability: 32.68103 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false