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

• ChemBase ID: 19811
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c1(c(ccc(c1)C)OCCN(c1ccccc1)C)N
• Canonical SMILES: Cc1ccc(c(c1)N)OCCN(c1ccccc1)C
• InChI: InChI=1S/C16H20N2O/c1-13-8-9-16(15(17)12-13)19-11-10-18(2)14-6-4-3-5-7-14/h3-9,12H,10-11,17H2,1-2H3
• InChIKey: QEBJBGBJMOLCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08686816
• PubChem SID: 160983118
• PubChem CID: 26189456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3542185
• LogD (pH = 7.4): 3.4090903
• Log P: 3.4098346
• Molar Refractivity: 80.7804 cm^3
• Polarizability: 30.192177 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false