3-(2-methoxyethoxy)-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline

• ChemBase ID: 28762
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N(c1cc(OCCOC)ccc1)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H25NO3/c1-15(2)23-19-9-4-6-16(12-19)14-20-17-7-5-8-18(13-17)22-11-10-21-3/h4-9,12-13,15,20H,10-11,14H2,1-3H3
• InChIKey: XRGLKDCNTLSLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethoxy)-N-{[3-(propan-2-yloxy)phenyl]methyl}aniline
• IUPAC Traditional name: N-[(3-isopropoxyphenyl)methyl]-3-(2-methoxyethoxy)aniline
• Synonyms: N-(3-Isopropoxybenzyl)-3-(2-methoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10687480
• PubChem SID: 160992069
• PubChem CID: 28307889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5775883
• LogD (pH = 7.4): 3.5815117
• Log P: 3.581562
• Molar Refractivity: 94.0017 cm^3
• Polarizability: 35.998146 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false