1-(2-aminoethoxy)-2,4-dimethylbenzene hydrochloride

• ChemBase ID: 249503
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(c(ccc(c1)C)OCCN)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8-3-4-10(9(2)7-8)12-6-5-11;/h3-4,7H,5-6,11H2,1-2H3;1H
• InChIKey: LRKFCELHJPQGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2,4-dimethylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-2,4-dimethylbenzene hydrochloride
• Synonyms: 2-(2,4-dimethylphenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 50912-65-7
• MDL Number: MFCD02667728
• PubChem SID: 164305413
• PubChem CID: 6462575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9161633
• LogD (pH = 7.4): 0.18948023
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.758415 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%
• Salt Data: HCl