N-{[4-(butan-2-yloxy)phenyl]methyl}-3-(propan-2-yloxy)aniline

• ChemBase ID: 28726
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)CNc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C20H27NO2/c1-5-16(4)23-19-11-9-17(10-12-19)14-21-18-7-6-8-20(13-18)22-15(2)3/h6-13,15-16,21H,5,14H2,1-4H3
• InChIKey: FGEAABNSJLKLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(butan-2-yloxy)phenyl]methyl}-3-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-isopropoxy-N-{[4-(sec-butoxy)phenyl]methyl}aniline
• Synonyms: N-[4-(sec-Butoxy)benzyl]-3-isopropoxyaniline

Database IDs

• MDL Number: MFCD10687445
• PubChem SID: 160992033
• PubChem CID: 46736104

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.920448
• LogD (pH = 7.4): 4.924392
• Log P: 4.924443
• Molar Refractivity: 96.6496 cm^3
• Polarizability: 37.17076 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false