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

• ChemBase ID: 28735
• Molecular Formular: C21H29NO2
• Molecular Mass: 327.46046
• Monoisotopic Mass: 327.21982917
• SMILES: N(c1ccc(OC(CC)C)cc1)Cc1ccc(OCC(C)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)NCc1ccc(cc1)OCC(C)C)C
• InChI: InChI=1S/C21H29NO2/c1-5-17(4)24-21-12-8-19(9-13-21)22-14-18-6-10-20(11-7-18)23-15-16(2)3/h6-13,16-17,22H,5,14-15H2,1-4H3
• InChIKey: ZFFZJVUAZOEXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butan-2-yloxy)-N-{[4-(2-methylpropoxy)phenyl]methyl}aniline
• IUPAC Traditional name: N-{[4-(2-methylpropoxy)phenyl]methyl}-4-(sec-butoxy)aniline
• Synonyms: 4-(sec-Butoxy)-N-(4-isobutoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10687454
• PubChem SID: 160992042
• PubChem CID: 46736113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2915597
• LogD (pH = 7.4): 5.3938885
• Log P: 5.395363
• Molar Refractivity: 101.2264 cm^3
• Polarizability: 39.015465 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