tert-butyl N-(2-aminophenyl)-N-methylcarbamate

• ChemBase ID: 812417
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: N(C(=O)OC(C)(C)C)(C)c1c(cccc1)N
• Canonical SMILES: O=C(N(c1ccccc1N)C)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14(4)10-8-6-5-7-9(10)13/h5-8H,13H2,1-4H3
• InChIKey: QWLGWHNBBXMGRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminophenyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-aminophenyl)-N-methylcarbamate
• Synonyms: (2-AMINO-PHENYL)-METHYL-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 885270-83-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9176201
• LogD (pH = 7.4): 1.9193254
• Log P: 1.919347
• Molar Refractivity: 64.1665 cm^3
• Polarizability: 24.404013 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%