N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-(propan-2-yl)aniline

• ChemBase ID: 29439
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: c1(c(NCc2ccc(cc2)OCCOC)cccc1)C(C)C
• Canonical SMILES: COCCOc1ccc(cc1)CNc1ccccc1C(C)C
• InChI: InChI=1S/C19H25NO2/c1-15(2)18-6-4-5-7-19(18)20-14-16-8-10-17(11-9-16)22-13-12-21-3/h4-11,15,20H,12-14H2,1-3H3
• InChIKey: GPHOWLFLDRITLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-N-{[4-(2-methoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-Isopropyl-N-[4-(2-methoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688040
• PubChem SID: 160992746
• PubChem CID: 28308759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2040234
• LogD (pH = 7.4): 4.2107725
• Log P: 4.2108593
• Molar Refractivity: 92.5619 cm^3
• Polarizability: 35.26164 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false