1-(2-aminoethoxy)-3-tert-butylbenzene hydrochloride

• ChemBase ID: 274564
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: c1(C(C)(C)C)cc(OCCN)ccc1.Cl
• Canonical SMILES: NCCOc1cccc(c1)C(C)(C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-12(2,3)10-5-4-6-11(9-10)14-8-7-13;/h4-6,9H,7-8,13H2,1-3H3;1H
• InChIKey: GCHMRKZMUZEBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-3-tert-butylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-3-tert-butylbenzene hydrochloride
• Synonyms: 1-(2-aminoethoxy)-3-tert-butylbenzene hydrochloride

Database IDs

• MDL Number: MFCD18838886
• PubChem SID: 164330474
• PubChem CID: 54593252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39795086
• LogD (pH = 7.4): 0.7076874
• Log P: 2.563647
• Molar Refractivity: 59.1369 cm^3
• Polarizability: 23.527733 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%