tert-butyl N-[1-(1,4-dimethyl-1H-imidazol-2-yl)ethyl]carbamate

• ChemBase ID: 74742
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: n1c(n(cc1C)C)C(NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1nc(cn1C)C)C
• InChI: InChI=1S/C12H21N3O2/c1-8-7-15(6)10(13-8)9(2)14-11(16)17-12(3,4)5/h7,9H,1-6H3,(H,14,16)
• InChIKey: OOFMNVSHHSUBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(1,4-dimethyl-1H-imidazol-2-yl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(1,4-dimethylimidazol-2-yl)ethyl]carbamate
• Synonyms: 1-(1,4-Dimethyl-1H-imidazol-2-yl)ethanamine, N-BOC protected

Database IDs

• MDL Number: MFCD05863868
• PubChem SID: 162039660
• PubChem CID: 17998843

CALCULATED PROPERTIES

• Acid pKa: 13.882931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98402274
• LogD (pH = 7.4): 1.4577992
• Log P: 1.4696186
• Molar Refractivity: 65.6683 cm^3
• Polarizability: 25.474047 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant