N-{[4-(heptyloxy)phenyl]methyl}-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29592
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: N(c1cc(OCCCc2ccccc2)ccc1)Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C29H37NO2/c1-2-3-4-5-9-21-31-28-19-17-26(18-20-28)24-30-27-15-10-16-29(23-27)32-22-11-14-25-12-7-6-8-13-25/h6-8,10,12-13,15-20,23,30H,2-5,9,11,14,21-22,24H2,1H3
• InChIKey: POZAUMQCKDJDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(heptyloxy)phenyl]methyl}-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-{[4-(heptyloxy)phenyl]methyl}-3-(3-phenylpropoxy)aniline
• Synonyms: N-[4-(Heptyloxy)benzyl]-3-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688187
• PubChem SID: 160992899
• PubChem CID: 46736328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.966426
• LogD (pH = 7.4): 7.9704113
• Log P: 7.9704623
• Molar Refractivity: 135.436 cm^3
• Polarizability: 52.262028 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false