N-[(4-tert-butylphenyl)methyl]-3-(3-phenylpropoxy)aniline

• ChemBase ID: 29587
• Molecular Formular: C26H31NO
• Molecular Mass: 373.53044
• Monoisotopic Mass: 373.24056462
• SMILES: C(c1ccc(CNc2cc(OCCCc3ccccc3)ccc2)cc1)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNc1cccc(c1)OCCCc1ccccc1)(C)C
• InChI: InChI=1S/C26H31NO/c1-26(2,3)23-16-14-22(15-17-23)20-27-24-12-7-13-25(19-24)28-18-8-11-21-9-5-4-6-10-21/h4-7,9-10,12-17,19,27H,8,11,18,20H2,1-3H3
• InChIKey: PIWKOXHJLAGKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butylphenyl)methyl]-3-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[(4-tert-butylphenyl)methyl]-3-(3-phenylpropoxy)aniline
• Synonyms: N-[4-(tert-Butyl)benzyl]-3-(3-phenylpropoxy)-aniline

Database IDs

• MDL Number: MFCD10688182
• PubChem SID: 160992894
• PubChem CID: 28308933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0115476
• LogD (pH = 7.4): 7.015534
• Log P: 7.015585
• Molar Refractivity: 119.9621 cm^3
• Polarizability: 46.00976 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false