2-(4-tert-butylpyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 803848
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: C(Cc1nc(ccn1)C(C)(C)C)N
• Canonical SMILES: NCCc1nccc(n1)C(C)(C)C
• InChI: InChI=1S/C10H17N3/c1-10(2,3)8-5-7-12-9(13-8)4-6-11/h5,7H,4,6,11H2,1-3H3
• InChIKey: LEIBLCCREVOVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylpyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-tert-butylpyrimidin-2-yl)ethanamine
• Synonyms: 2-(4-TERT-BUTYLPYRIMIDIN-2-YL)ETHAN-1-AMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3207535
• LogD (pH = 7.4): -0.17354713
• Log P: 1.8122834
• Molar Refractivity: 53.6997 cm^3
• Polarizability: 20.961594 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%