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

• ChemBase ID: 29339
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: N(c1ccc(cc1)OCCC(C)C)Cc1ccc(OC(CC)C)cc1
• Canonical SMILES: CCC(Oc1ccc(cc1)CNc1ccc(cc1)OCCC(C)C)C
• InChI: InChI=1S/C22H31NO2/c1-5-18(4)25-22-10-6-19(7-11-22)16-23-20-8-12-21(13-9-20)24-15-14-17(2)3/h6-13,17-18,23H,5,14-16H2,1-4H3
• InChIKey: LCRPMLLAGLDJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687944
• PubChem SID: 160992646
• PubChem CID: 46736272

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.655566
• LogD (pH = 7.4): 5.7604613
• Log P: 5.761978
• Molar Refractivity: 105.9044 cm^3
• Polarizability: 40.86135 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false