N-[2-(3-methylphenoxy)ethyl]-4-(2-phenylethoxy)aniline

• ChemBase ID: 29402
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: c1(NCCOc2cc(ccc2)C)ccc(cc1)OCCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)OCCNc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-19-6-5-9-23(18-19)26-17-15-24-21-10-12-22(13-11-21)25-16-14-20-7-3-2-4-8-20/h2-13,18,24H,14-17H2,1H3
• InChIKey: MBCIUIIWMIHGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
• IUPAC Traditional name: N-[2-(3-methylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
• Synonyms: N-[2-(3-Methylphenoxy)ethyl]-4-(phenethyloxy)-aniline

Database IDs

• MDL Number: MFCD10688005
• PubChem SID: 160992709
• PubChem CID: 28308718

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2894435
• LogD (pH = 7.4): 5.4563518
• Log P: 5.458958
• Molar Refractivity: 107.676 cm^3
• Polarizability: 41.10614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false