2-(2-amino-2-phenylethoxy)-1,3-dimethylbenzene

• ChemBase ID: 237212
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(OCC(c2ccccc2)N)c(cccc1C)C
• Canonical SMILES: NC(c1ccccc1)COc1c(C)cccc1C
• InChI: InChI=1S/C16H19NO/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3
• InChIKey: JOWUPKGSTQTEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-2-phenylethoxy)-1,3-dimethylbenzene
• IUPAC Traditional name: 2-(2-amino-2-phenylethoxy)-1,3-dimethylbenzene
• Synonyms: 2-(2-amino-2-phenylethoxy)-1,3-dimethylbenzene

Database IDs

• MDL Number: MFCD09731599
• PubChem SID: 164293122
• PubChem CID: 14796881

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9186835
• LogD (pH = 7.4): 2.2148395
• Log P: 3.8296738
• Molar Refractivity: 74.8362 cm^3
• Polarizability: 29.390894 Å^3
• Polar Surface Area: 35.25 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.749

Product Information

• Purity: 95%