1-(2-aminoethoxy)-3-methylbenzene hydrochloride

• ChemBase ID: 55009
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1c(OCCN)cccc1C.Cl
• Canonical SMILES: NCCOc1cccc(c1)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-8-3-2-4-9(7-8)11-6-5-10;/h2-4,7H,5-6,10H2,1H3;1H
• InChIKey: YHMGYXICJXFMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-methylbenzene hydrochloride
• Synonyms: [2-(3-Methylphenoxy)ethyl]amine hydrochloride

Database IDs

• CAS Number: 6487-99-6
• MDL Number: MFCD02667723
• PubChem SID: 162059772
• PubChem CID: 24213511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295857
• LogD (pH = 7.4): -0.32394752
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.9919 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