tert-butyl N-[3-(methylamino)phenyl]carbamate

• ChemBase ID: 289577
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: O=C(OC(C)(C)C)Nc1cccc(NC)c1
• Canonical SMILES: CNc1cccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-10-7-5-6-9(8-10)13-4/h5-8,13H,1-4H3,(H,14,15)
• InChIKey: OYQSQKBDOJILSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(methylamino)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(methylamino)phenyl]carbamate
• Synonyms: tert-Butyl (3-(methylamino)phenyl)carbamate

Database IDs

• CAS Number: 1134328-09-8
• PubChem SID: 180675108
• PubChem CID: 57345874

CALCULATED PROPERTIES

• Acid pKa: 12.978185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.33217
• LogD (pH = 7.4): 2.3566625
• Log P: 2.356985
• Molar Refractivity: 66.544 cm^3
• Polarizability: 24.403513 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%