3-(benzyloxy)-N-[2-(2,5-dimethylphenoxy)propyl]aniline

• ChemBase ID: 29557
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: c1(OC(CNc2cc(OCc3ccccc3)ccc2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cc(C)ccc1C)CNc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C24H27NO2/c1-18-12-13-19(2)24(14-18)27-20(3)16-25-22-10-7-11-23(15-22)26-17-21-8-5-4-6-9-21/h4-15,20,25H,16-17H2,1-3H3
• InChIKey: ONHBUXGIVUGPNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-[2-(2,5-dimethylphenoxy)propyl]aniline
• IUPAC Traditional name: 3-(benzyloxy)-N-[2-(2,5-dimethylphenoxy)propyl]aniline
• Synonyms: 3-(Benzyloxy)-N-[2-(2,5-dimethylphenoxy)propyl]-aniline

Database IDs

• MDL Number: MFCD10688152
• PubChem SID: 160992864
• PubChem CID: 46736320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.093135
• LogD (pH = 7.4): 6.1002026
• Log P: 6.100293
• Molar Refractivity: 112.381 cm^3
• Polarizability: 42.94956 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false