1-(2-aminoethoxy)-3,5-dimethylbenzene hydrochloride

• ChemBase ID: 262250
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(cc(cc(c1)C)C)OCCN.Cl
• Canonical SMILES: NCCOc1cc(C)cc(c1)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8-5-9(2)7-10(6-8)12-4-3-11;/h5-7H,3-4,11H2,1-2H3;1H
• InChIKey: GSRVMJWPWQIUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3,5-dimethylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3,5-dimethylbenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-3,5-dimethylbenzene hydrochloride

Database IDs

• MDL Number: MFCD02333379
• PubChem SID: 164318160
• PubChem CID: 2790509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91616434
• LogD (pH = 7.4): 0.18947393
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.758232 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%