N-[2-(3-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29590
• Molecular Formular: C26H31NO2
• Molecular Mass: 389.52984
• Monoisotopic Mass: 389.23547924
• SMILES: N(c1cc(OCCCc2ccccc2)ccc1)CC(Oc1cc(ccc1)C)CC
• Canonical SMILES: CCC(Oc1cccc(c1)C)CNc1cccc(c1)OCCCc1ccccc1
• InChI: InChI=1S/C26H31NO2/c1-3-24(29-26-16-7-10-21(2)18-26)20-27-23-14-8-15-25(19-23)28-17-9-13-22-11-5-4-6-12-22/h4-8,10-12,14-16,18-19,24,27H,3,9,13,17,20H2,1-2H3
• InChIKey: JGOSDFJUXGMQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[2-(3-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(3-Methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688185
• PubChem SID: 160992897
• PubChem CID: 46736326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8348064
• LogD (pH = 7.4): 6.842525
• Log P: 6.842624
• Molar Refractivity: 121.2198 cm^3
• Polarizability: 46.6475 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