tert-butyl N-[2-(2-aminophenyl)ethyl]carbamate

• ChemBase ID: 812410
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N(C(=O)OC(C)(C)C)CCc1c(cccc1)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccccc1N
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-6-4-5-7-11(10)14/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: NRAJUZPLCXKIRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(2-aminophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(2-aminophenyl)ethyl]carbamate
• Synonyms: [2-(2-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 180147-34-6

CALCULATED PROPERTIES

• Acid pKa: 15.800633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.043145
• LogD (pH = 7.4): 2.050749
• Log P: 2.0508468
• Molar Refractivity: 68.8598 cm^3
• Polarizability: 26.257505 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%