4-methyl-2-{2-[methyl(phenyl)amino]ethoxy}aniline

• ChemBase ID: 19891
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(c(ccc(c1)C)N)OCCN(c1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(c1ccccc1)C)N
• InChI: InChI=1S/C16H20N2O/c1-13-8-9-15(17)16(12-13)19-11-10-18(2)14-6-4-3-5-7-14/h3-9,12H,10-11,17H2,1-2H3
• InChIKey: CQIUETIESWDMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[methyl(phenyl)amino]ethoxy}aniline
• IUPAC Traditional name: 4-methyl-2-{2-[methyl(phenyl)amino]ethoxy}aniline
• Synonyms: N-[2-(2-Amino-5-methylphenoxy)ethyl]-N-methyl-N-phenylamine

Database IDs

• MDL Number: MFCD08686817
• PubChem SID: 160983198
• PubChem CID: 26189545

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4087183
• Log P: 3.4098346
• Molar Refractivity: 80.7804 cm^3
• Polarizability: 30.191956 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.328882

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false