4-(2-methoxyethoxy)-N-[2-(2-methylphenoxy)butyl]aniline

• ChemBase ID: 29390
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(OC(CNc2ccc(cc2)OCCOC)CC)c(C)cccc1
• Canonical SMILES: COCCOc1ccc(cc1)NCC(Oc1ccccc1C)CC
• InChI: InChI=1S/C20H27NO3/c1-4-18(24-20-8-6-5-7-16(20)2)15-21-17-9-11-19(12-10-17)23-14-13-22-3/h5-12,18,21H,4,13-15H2,1-3H3
• InChIKey: MDOJSQUFHGXKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethoxy)-N-[2-(2-methylphenoxy)butyl]aniline
• IUPAC Traditional name: 4-(2-methoxyethoxy)-N-[2-(2-methylphenoxy)butyl]aniline
• Synonyms: N-[4-(2-Methoxyethoxy)phenyl]-N-[2-(2-methylphenoxy)butyl]amine

Database IDs

• MDL Number: MFCD10687994
• PubChem SID: 160992697
• PubChem CID: 46736289

CALCULATED PROPERTIES

• Log P: 4.3379455
• Molar Refractivity: 98.2947 cm^3
• Polarizability: 37.76843 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1541657
• LogD (pH = 7.4): 4.3350706

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false