1-(2-aminoethoxy)-2,3-dimethylbenzene

• ChemBase ID: 30906
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(c(OCCN)cccc1C)C
• Canonical SMILES: Cc1c(OCCN)cccc1C
• InChI: InChI=1S/C10H15NO/c1-8-4-3-5-10(9(8)2)12-7-6-11/h3-5H,6-7,11H2,1-2H3
• InChIKey: QFFKNTCASXEPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,3-dimethylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,3-dimethylbenzene
• Synonyms: 2-(2,3-Dimethyl-phenoxy)-ethylamine

Database IDs

• MDL Number: MFCD06247219
• PubChem SID: 160994213
• PubChem CID: 6484231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9161633
• LogD (pH = 7.4): 0.18948027
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.758959 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