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

• ChemBase ID: 28722
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)CNc1cccc(c1)OC(C)C)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)12-13-23-20-10-8-18(9-11-20)15-22-19-6-5-7-21(14-19)24-17(3)4/h5-11,14,16-17,22H,12-13,15H2,1-4H3
• InChIKey: VNGVMPYHEOHFER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687441
• PubChem SID: 160992029
• PubChem CID: 28307813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2354608
• LogD (pH = 7.4): 5.239405
• Log P: 5.2394557
• Molar Refractivity: 101.3804 cm^3
• Polarizability: 39.016697 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false