4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline

• ChemBase ID: 28980
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(NCCOc2ccc(cc2)C)ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCCOc1ccc(cc1)C
• InChI: InChI=1S/C16H19NO/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16/h3-10,17H,11-12H2,1-2H3
• InChIKey: UTQITHMVPMEITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
• Synonyms: 4-Methyl-N-[2-(4-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD00086444
• PubChem SID: 160992287
• PubChem CID: 4072797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.06671
• LogD (pH = 7.4): 4.1162467
• Log P: 4.116916
• Molar Refractivity: 76.8864 cm^3
• Polarizability: 28.989378 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false