N-{[4-(2-methoxyethoxy)phenyl]methyl}-3-(2-methylpropoxy)aniline

• ChemBase ID: 29426
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N(c1cc(OCC(C)C)ccc1)Cc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C20H27NO3/c1-16(2)15-24-20-6-4-5-18(13-20)21-14-17-7-9-19(10-8-17)23-12-11-22-3/h4-10,13,16,21H,11-12,14-15H2,1-3H3
• InChIKey: DPMIWRLGIYSKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-3-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-3-(2-methylpropoxy)aniline
• Synonyms: 3-Isobutoxy-N-[4-(2-methoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688027
• PubChem SID: 160992733
• PubChem CID: 28308741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.048449
• LogD (pH = 7.4): 4.052431
• Log P: 4.052482
• Molar Refractivity: 98.5785 cm^3
• Polarizability: 37.842133 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false