1-(2-aminoethoxy)-2-methylbenzene

• ChemBase ID: 30226
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(c(C)cccc1)OCCN
• Canonical SMILES: NCCOc1ccccc1C
• InChI: InChI=1S/C9H13NO/c1-8-4-2-3-5-9(8)11-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: DXYUDCFZHJXQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-methylbenzene
• Synonyms: 2-o-Tolyloxy-ethylamine; 2-(2-methylphenoxy)ethanamine

Database IDs

• CAS Number: 26583-60-8
• MDL Number: MFCD02598962
• PubChem SID: 160993533
• PubChem CID: 117823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295847
• LogD (pH = 7.4): -0.32394117
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.992762 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false