3-(benzyloxy)-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline

• ChemBase ID: 29559
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: c1(CNc2cc(OCc3ccccc3)ccc2)c(OCCC(C)C)cccc1
• Canonical SMILES: CC(CCOc1ccccc1CNc1cccc(c1)OCc1ccccc1)C
• InChI: InChI=1S/C25H29NO2/c1-20(2)15-16-27-25-14-7-6-11-22(25)18-26-23-12-8-13-24(17-23)28-19-21-9-4-3-5-10-21/h3-14,17,20,26H,15-16,18-19H2,1-2H3
• InChIKey: AIDREFARNBNBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-(benzyloxy)-N-{[2-(3-methylbutoxy)phenyl]methyl}aniline
• Synonyms: 3-(Benzyloxy)-N-[2-(isopentyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688154
• PubChem SID: 160992866
• PubChem CID: 28308902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.18734
• LogD (pH = 7.4): 6.190505
• Log P: 6.1905456
• Molar Refractivity: 116.8256 cm^3
• Polarizability: 44.95066 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