4-methoxy-N-{[4-(pentyloxy)phenyl]methyl}aniline

• ChemBase ID: 28875
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(c1ccc(cc1)OC)Cc1ccc(cc1)OCCCCC
• Canonical SMILES: CCCCCOc1ccc(cc1)CNc1ccc(cc1)OC
• InChI: InChI=1S/C19H25NO2/c1-3-4-5-14-22-19-10-6-16(7-11-19)15-20-17-8-12-18(21-2)13-9-17/h6-13,20H,3-5,14-15H2,1-2H3
• InChIKey: WILYKQZDEIOBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{[4-(pentyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 4-methoxy-N-{[4-(pentyloxy)phenyl]methyl}aniline
• Synonyms: N-(4-Methoxyphenyl)-N-[4-(pentyloxy)benzyl]amine

Database IDs

• MDL Number: MFCD10687562
• PubChem SID: 160992182
• PubChem CID: 28308038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5142455
• LogD (pH = 7.4): 4.622058
• Log P: 4.6236224
• Molar Refractivity: 92.2654 cm^3
• Polarizability: 35.324398 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false