2-methoxy-N-{[2-(pentyloxy)phenyl]methyl}aniline

• ChemBase ID: 29129
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: N(Cc1c(OCCCCC)cccc1)c1c(OC)cccc1
• Canonical SMILES: CCCCCOc1ccccc1CNc1ccccc1OC
• InChI: InChI=1S/C19H25NO2/c1-3-4-9-14-22-18-12-7-5-10-16(18)15-20-17-11-6-8-13-19(17)21-2/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3
• InChIKey: AUGIDGPZPLQOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[2-(pentyloxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-methoxy-N-{[2-(pentyloxy)phenyl]methyl}aniline
• Synonyms: N-(2-Methoxyphenyl)-N-[2-(pentyloxy)benzyl]amine

Database IDs

• MDL Number: MFCD10687757
• PubChem SID: 160992436
• PubChem CID: 28308378

CALCULATED PROPERTIES

• Acid pKa: 18.850138
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6035213
• LogD (pH = 7.4): 4.623363
• Log P: 4.6236224
• Molar Refractivity: 92.2654 cm^3
• Polarizability: 35.326847 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