N-{[4-(heptyloxy)phenyl]methyl}-3-(2-methylpropoxy)aniline

• ChemBase ID: 29425
• Molecular Formular: C24H35NO2
• Molecular Mass: 369.5402
• Monoisotopic Mass: 369.26677937
• SMILES: N(c1cc(OCC(C)C)ccc1)Cc1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)CNc1cccc(c1)OCC(C)C
• InChI: InChI=1S/C24H35NO2/c1-4-5-6-7-8-16-26-23-14-12-21(13-15-23)18-25-22-10-9-11-24(17-22)27-19-20(2)3/h9-15,17,20,25H,4-8,16,18-19H2,1-3H3
• InChIKey: FBKPMCVKIRYOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(heptyloxy)phenyl]methyl}-3-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-{[4-(heptyloxy)phenyl]methyl}-3-(2-methylpropoxy)aniline
• Synonyms: N-[4-(Heptyloxy)benzyl]-3-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688026
• PubChem SID: 160992732
• PubChem CID: 46736292

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.75303
• LogD (pH = 7.4): 6.757012
• Log P: 6.757063
• Molar Refractivity: 115.2116 cm^3
• Polarizability: 44.554752 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false