3-{[2-(propan-2-yloxy)ethoxy]methyl}aniline

• ChemBase ID: 265239
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1c(N)cccc1COCCOC(C)C
• Canonical SMILES: CC(OCCOCc1cccc(c1)N)C
• InChI: InChI=1S/C12H19NO2/c1-10(2)15-7-6-14-9-11-4-3-5-12(13)8-11/h3-5,8,10H,6-7,9,13H2,1-2H3
• InChIKey: GCMRPPMHAHJIIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(propan-2-yloxy)ethoxy]methyl}aniline
• IUPAC Traditional name: 3-[(2-isopropoxyethoxy)methyl]aniline
• Synonyms: 3-{[2-(propan-2-yloxy)ethoxy]methyl}aniline

Database IDs

• MDL Number: MFCD09806390
• PubChem SID: 164321149
• PubChem CID: 20117440

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7299789
• LogD (pH = 7.4): 1.746292
• Log P: 1.7465041
• Molar Refractivity: 62.5364 cm^3
• Polarizability: 23.896164 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%