tert-butyl N-[2,2-dimethyl-3-(methylamino)propyl]carbamate

• ChemBase ID: 285990
• Molecular Formular: C11H24N2O2
• Molecular Mass: 216.32046
• Monoisotopic Mass: 216.18377802
• SMILES: C(=O)(NCC(CNC)(C)C)OC(C)(C)C
• Canonical SMILES: CNCC(CNC(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C11H24N2O2/c1-10(2,3)15-9(14)13-8-11(4,5)7-12-6/h12H,7-8H2,1-6H3,(H,13,14)
• InChIKey: ZGUXQDYDMVJOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2,2-dimethyl-3-(methylamino)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2,2-dimethyl-3-(methylamino)propyl]carbamate
• Synonyms: tert-butyl N-[2,2-dimethyl-3-(methylamino)propyl]carbamate

Database IDs

• MDL Number: MFCD21602686
• PubChem SID: 180671521
• PubChem CID: 72111974

CALCULATED PROPERTIES

• Acid pKa: 15.885031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.696036
• LogD (pH = 7.4): -1.1970325
• Log P: 1.53387
• Molar Refractivity: 61.1409 cm^3
• Polarizability: 24.417141 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.982

Product Information

• Purity: 95%