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

• ChemBase ID: 29593
• Molecular Formular: C27H33NO2
• Molecular Mass: 403.55642
• Monoisotopic Mass: 403.2511293
• SMILES: N(c1cc(OCCCc2ccccc2)ccc1)Cc1cc(OCCC(C)C)ccc1
• Canonical SMILES: CC(CCOc1cccc(c1)CNc1cccc(c1)OCCCc1ccccc1)C
• InChI: InChI=1S/C27H33NO2/c1-22(2)16-18-30-26-14-6-11-24(19-26)21-28-25-13-7-15-27(20-25)29-17-8-12-23-9-4-3-5-10-23/h3-7,9-11,13-15,19-20,22,28H,8,12,16-18,21H2,1-2H3
• InChIKey: ZHVFTEVXDQPUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688188
• PubChem SID: 160992900
• PubChem CID: 28308941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.91977
• LogD (pH = 7.4): 6.923725
• Log P: 6.9237757
• Molar Refractivity: 126.1816 cm^3
• Polarizability: 48.569054 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false