2-[(1-methoxypropan-2-yl)oxy]aniline

• ChemBase ID: 18127
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(OC(COC)C)c(N)cccc1
• Canonical SMILES: COCC(Oc1ccccc1N)C
• InChI: InChI=1S/C10H15NO2/c1-8(7-12-2)13-10-6-4-3-5-9(10)11/h3-6,8H,7,11H2,1-2H3
• InChIKey: XIIXMTNZIBWBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-methoxypropan-2-yl)oxy]aniline
• IUPAC Traditional name: 2-[(1-methoxypropan-2-yl)oxy]aniline
• Synonyms: 2-(2-Methoxy-1-methyl-ethoxy)-phenylamine

Database IDs

• MDL Number: MFCD08144819
• PubChem SID: 160981434
• PubChem CID: 6500390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3251052
• LogD (pH = 7.4): 1.3558416
• Log P: 1.3562481
• Molar Refractivity: 52.6839 cm^3
• Polarizability: 20.202078 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false