2-(4-tert-butylphenoxy)ethanimidamide hydrochloride

• ChemBase ID: 86625
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: N=C(COc1ccc(cc1)C(C)(C)C)N.Cl
• Canonical SMILES: NC(=N)COc1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14;/h4-7H,8H2,1-3H3,(H3,13,14);1H
• InChIKey: UAOWADVOQLCJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)ethanimidamide hydrochloride
• Synonyms: 2-[4-(tert-butyl)phenoxy]ethanimidamide hydrochloride; 2-(4-tert-butylphenoxy)ethanimidamide hydrochloride

Database IDs

• CAS Number: 175277-47-1
• MDL Number: MFCD00173807
• PubChem SID: 162073741
• PubChem CID: 2745910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30639547
• LogD (pH = 7.4): 0.06410009
• Log P: 2.1014998
• Molar Refractivity: 71.688 cm^3
• Polarizability: 23.839554 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%; 97%