2-[2-(2-methoxyethoxy)ethoxy]-5-methylaniline

• ChemBase ID: 19794
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: c1(c(ccc(c1)C)OCCOCCOC)N
• Canonical SMILES: COCCOCCOc1ccc(cc1N)C
• InChI: InChI=1S/C12H19NO3/c1-10-3-4-12(11(13)9-10)16-8-7-15-6-5-14-2/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: QMQWJGBVBOKYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methoxyethoxy)ethoxy]-5-methylaniline
• IUPAC Traditional name: 2-[2-(2-methoxyethoxy)ethoxy]-5-methylaniline
• Synonyms: 2-[2-(2-Methoxyethoxy)ethoxy]-5-methylphenylamine

Database IDs

• MDL Number: MFCD08688027
• PubChem SID: 160983101
• PubChem CID: 26189432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3664522
• LogD (pH = 7.4): 1.4055961
• Log P: 1.406119
• Molar Refractivity: 64.3498 cm^3
• Polarizability: 24.505253 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false