tert-butyl N-[2-(3-aminophenoxy)ethyl]carbamate

• ChemBase ID: 269965
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(OC(C)(C)C)NCCOc1cc(N)ccc1
• Canonical SMILES: O=C(OC(C)(C)C)NCCOc1cccc(c1)N
• InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(16)15-7-8-17-11-6-4-5-10(14)9-11/h4-6,9H,7-8,14H2,1-3H3,(H,15,16)
• InChIKey: LODFQJNQDJFGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(3-aminophenoxy)ethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(3-aminophenoxy)ethyl]carbamate
• Synonyms: tert-butyl N-[2-(3-aminophenoxy)ethyl]carbamate

Database IDs

• MDL Number: MFCD11922407
• PubChem SID: 164325875
• PubChem CID: 11557882

CALCULATED PROPERTIES

• Acid pKa: 14.696571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6726583
• LogD (pH = 7.4): 1.6816463
• Log P: 1.6817622
• Molar Refractivity: 70.0444 cm^3
• Polarizability: 26.94757 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.013

Product Information

• Purity: 95%