1-(2-aminoethoxy)-4-methylbenzene hydrochloride

• ChemBase ID: 55007
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(ccc(cc1)C)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-8-2-4-9(5-3-8)11-7-6-10;/h2-5H,6-7,10H2,1H3;1H
• InChIKey: AGYSILLANCXWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-methylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-methylbenzene hydrochloride
• Synonyms: [2-(4-Methylphenoxy)ethyl]amine hydrochloride

Database IDs

• CAS Number: 26583-58-4
• MDL Number: MFCD02667722
• PubChem SID: 162059770
• PubChem CID: 17233812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4295858
• LogD (pH = 7.4): -0.32394755
• Log P: 1.5320121
• Molar Refractivity: 45.5122 cm^3
• Polarizability: 17.991217 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