1-(2-aminoethoxy)-4-tert-butylbenzene hydrochloride

• ChemBase ID: 248020
• Molecular Formular: C12H20ClNO
• Molecular Mass: 229.7463
• Monoisotopic Mass: 229.12334195
• SMILES: C(c1ccc(cc1)OCCN)(C)(C)C.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C12H19NO.ClH/c1-12(2,3)10-4-6-11(7-5-10)14-9-8-13;/h4-7H,8-9,13H2,1-3H3;1H
• InChIKey: GOYMAELPUBCHAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-tert-butylbenzene hydrochloride
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-tert-butylbenzene hydrochloride
• Synonyms: 2-(4-tert-butylphenoxy)ethanamine hydrochloride

Database IDs

• CAS Number: 50634-73-6
• MDL Number: MFCD02667726
• PubChem SID: 164303930
• PubChem CID: 16247399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3979509
• LogD (pH = 7.4): 0.7076873
• Log P: 2.563647
• Molar Refractivity: 59.1369 cm^3
• Polarizability: 23.527071 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 3.088

Product Information

• Purity: 95%
• Salt Data: HCl