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

• ChemBase ID: 29456
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N(c1cc(OCCCC)ccc1)Cc1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: CCCCOc1cccc(c1)NCc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-2-3-16-27-25-11-7-8-22(19-25)26-20-21-12-14-24(15-13-21)29-18-17-28-23-9-5-4-6-10-23/h4-15,19,26H,2-3,16-18,20H2,1H3
• InChIKey: GKVXCSGZBOAOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butoxy-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 3-butoxy-N-{[4-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 3-Butoxy-N-[4-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688056
• PubChem SID: 160992763
• PubChem CID: 28308781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.8190665
• LogD (pH = 7.4): 5.823052
• Log P: 5.823103
• Molar Refractivity: 118.2166 cm^3
• Polarizability: 45.600418 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false