3-butoxy-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}aniline

• ChemBase ID: 29460
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: N(c1cc(OCCCC)ccc1)Cc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: CCCCOc1cccc(c1)NCc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C22H29NO3/c1-2-3-13-24-21-7-4-6-19(15-21)23-16-18-9-11-20(12-10-18)26-17-22-8-5-14-25-22/h4,6-7,9-12,15,22-23H,2-3,5,8,13-14,16-17H2,1H3
• InChIKey: DCFFNRGBEFORFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-butoxy-N-{[4-(oxolan-2-ylmethoxy)phenyl]methyl}aniline
• Synonyms: N-(3-Butoxyphenyl)-N-[4-(tetrahydro-2-furanylmethoxy)benzyl]amine

Database IDs

• MDL Number: MFCD10688060
• PubChem SID: 160992767
• PubChem CID: 46736302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.593606
• LogD (pH = 7.4): 4.5975914
• Log P: 4.5976424
• Molar Refractivity: 105.9191 cm^3
• Polarizability: 40.797142 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false