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

• ChemBase ID: 258447
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(c(cccc1C)C)OCCN.Cl
• Canonical SMILES: NCCOc1c(C)cccc1C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8-4-3-5-9(2)10(8)12-7-6-11;/h3-5H,6-7,11H2,1-2H3;1H
• InChIKey: DDIGRMVYRNGLOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1,3-dimethylbenzene hydrochloride
• IUPAC Traditional name: 2-(2-aminoethoxy)-1,3-dimethylbenzene hydrochloride
• Synonyms: 2-(2,6-dimethylphenoxy)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD01106697
• PubChem SID: 164314357
• PubChem CID: 17386315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91616225
• LogD (pH = 7.4): 0.18948662
• Log P: 2.0454335
• Molar Refractivity: 50.5534 cm^3
• Polarizability: 19.759949 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%