tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate

• ChemBase ID: 799252
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N(C(=O)OC(C)(C)C)CCc1ccc(cc1)N
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-9-8-10-4-6-11(14)7-5-10/h4-7H,8-9,14H2,1-3H3,(H,15,16)
• InChIKey: HOPALBZGTWDOTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-aminophenyl)ethyl]carbamate
• Synonyms: tert-butyl 4-aminophenethylcarbamate; [2-(4-AMINO-PHENYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 94838-59-2; 94838-55-8

CALCULATED PROPERTIES

• Acid pKa: 15.8014145
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0264387
• LogD (pH = 7.4): 2.050531
• Log P: 2.0508468
• Molar Refractivity: 68.8598 cm^3
• Polarizability: 26.257332 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%; 98%