2-(2-aminoethoxy)-1-methyl-4-(propan-2-yl)benzene hydrochloride

• ChemBase ID: 24129
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(cc(ccc1C)C(C)C)OCCN.Cl
• Canonical SMILES: NCCOc1cc(ccc1C)C(C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-9(2)11-5-4-10(3)12(8-11)14-7-6-13;/h4-5,8-9H,6-7,13H2,1-3H3;1H
• InChIKey: BOQAGQKUMAKKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-1-methyl-4-(propan-2-yl)benzene hydrochloride
• IUPAC Traditional name: 2-(2-aminoethoxy)-4-isopropyl-1-methylbenzene hydrochloride
• Synonyms: 2-(5-Isopropyl-2-methyl-phenoxy)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09417004
• PubChem SID: 160987436
• PubChem CID: 17174959

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18457554
• LogD (pH = 7.4): 0.921068
• Log P: 2.7770212
• Molar Refractivity: 59.703 cm^3
• Polarizability: 23.449167 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false