N-{[4-(heptyloxy)phenyl]methyl}-2-methoxyaniline

• ChemBase ID: 29130
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N(c1c(OC)cccc1)Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNc1ccccc1OC
• InChI: InChI=1S/C21H29NO2/c1-3-4-5-6-9-16-24-19-14-12-18(13-15-19)17-22-20-10-7-8-11-21(20)23-2/h7-8,10-15,22H,3-6,9,16-17H2,1-2H3
• InChIKey: QJPCBMBYNOUCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(heptyloxy)phenyl]methyl}-2-methoxyaniline
• IUPAC Traditional name: N-{[4-(heptyloxy)phenyl]methyl}-2-methoxyaniline
• Synonyms: N-[4-(Heptyloxy)benzyl]-2-methoxyaniline

Database IDs

• MDL Number: MFCD10687758
• PubChem SID: 160992437
• PubChem CID: 46736228

CALCULATED PROPERTIES

• Acid pKa: 19.049625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.488001
• LogD (pH = 7.4): 5.512439
• Log P: 5.5127597
• Molar Refractivity: 101.4674 cm^3
• Polarizability: 39.01802 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false