tert-butyl N-[2-amino-1-(4-methoxyphenyl)ethyl]carbamate

• ChemBase ID: 260381
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C(=O)(NC(c1ccc(cc1)OC)CN)OC(C)(C)C
• Canonical SMILES: NCC(c1ccc(cc1)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-12(9-15)10-5-7-11(18-4)8-6-10/h5-8,12H,9,15H2,1-4H3,(H,16,17)
• InChIKey: GILIZPQMHUUKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-amino-1-(4-methoxyphenyl)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-amino-1-(4-methoxyphenyl)ethyl]carbamate
• Synonyms: tert-butyl N-[2-amino-1-(4-methoxyphenyl)ethyl]carbamate

Database IDs

• MDL Number: MFCD09813609
• PubChem SID: 164316291
• PubChem CID: 24689254

CALCULATED PROPERTIES

• Acid pKa: 14.044543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1350865
• LogD (pH = 7.4): 0.32630172
• Log P: 1.6962236
• Molar Refractivity: 73.4876 cm^3
• Polarizability: 29.160961 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.002

Product Information

• Purity: 95%