3-(2-methoxyethoxy)-N-[(3-propoxyphenyl)methyl]aniline

• ChemBase ID: 28758
• Molecular Formular: C19H25NO3
• Molecular Mass: 315.4067
• Monoisotopic Mass: 315.18344367
• SMILES: N(c1cc(OCCOC)ccc1)Cc1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)CNc1cccc(c1)OCCOC
• InChI: InChI=1S/C19H25NO3/c1-3-10-22-18-8-4-6-16(13-18)15-20-17-7-5-9-19(14-17)23-12-11-21-2/h4-9,13-14,20H,3,10-12,15H2,1-2H3
• InChIKey: UNDYUMNJOGQAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethoxy)-N-[(3-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 3-(2-methoxyethoxy)-N-[(3-propoxyphenyl)methyl]aniline
• Synonyms: 3-(2-Methoxyethoxy)-N-(3-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687476
• PubChem SID: 160992065
• PubChem CID: 28307885

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6835356
• LogD (pH = 7.4): 3.6874592
• Log P: 3.6875093
• Molar Refractivity: 94.1069 cm^3
• Polarizability: 35.998295 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