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

• ChemBase ID: 29516
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: N(c1ccc(cc1)OCCCc1ccccc1)Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNc1ccc(cc1)OCCCc1ccccc1
• InChI: InChI=1S/C29H37NO2/c1-2-3-4-5-9-22-31-28-18-14-26(15-19-28)24-30-27-16-20-29(21-17-27)32-23-10-13-25-11-7-6-8-12-25/h6-8,11-12,14-21,30H,2-5,9-10,13,22-24H2,1H3
• InChIKey: VVODEWHIBZDFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688113
• PubChem SID: 160992823
• PubChem CID: 46736315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.8640523
• LogD (pH = 7.4): 7.968946
• Log P: 7.9704623
• Molar Refractivity: 135.436 cm^3
• Polarizability: 52.260807 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