2-amino-1-(4-tert-butylphenyl)ethan-1-one hydrochloride

• ChemBase ID: 85650
• Molecular Formular: C12H18ClNO
• Molecular Mass: 227.73042
• Monoisotopic Mass: 227.10769188
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)CN.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C12H17NO.ClH/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13;/h4-7H,8,13H2,1-3H3;1H
• InChIKey: UELSSNHDPBUPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-tert-butylphenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-tert-butylphenyl)ethanone hydrochloride
• Synonyms: 2-Amino-4'-(tert-butyl)acetophenone hydrochloride; 4-(tert-Butyl)phenacylamine hydrochloride

Database IDs

• CAS Number: 33119-71-0
• MDL Number: MFCD09787502
• PubChem SID: 162072766
• PubChem CID: 13290670

CALCULATED PROPERTIES

• Acid pKa: 18.376749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35141137
• LogD (pH = 7.4): 1.8894367
• Log P: 2.1518197
• Molar Refractivity: 58.4864 cm^3
• Polarizability: 22.894966 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant