tert-butyl N-(2,4-dimethylphenyl)carbamate

• ChemBase ID: 51085
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(Nc1c(cc(cc1)C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1C)C
• InChI: InChI=1S/C13H19NO2/c1-9-6-7-11(10(2)8-9)14-12(15)16-13(3,4)5/h6-8H,1-5H3,(H,14,15)
• InChIKey: QRTZFHHOXLTYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,4-dimethylphenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,4-dimethylphenyl)carbamate
• Synonyms: tert-Butyl (2,4-dimethylphenyl)carbamate

Database IDs

• CAS Number: 129822-43-1
• MDL Number: MFCD07127704
• PubChem SID: 162055848
• PubChem CID: 4935447

CALCULATED PROPERTIES

• Acid pKa: 13.263085
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9110498
• LogD (pH = 7.4): 3.9110491
• Log P: 3.9110498
• Molar Refractivity: 66.4326 cm^3
• Polarizability: 24.949364 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false