tert-butyl N-(2-aminoethyl)-N-(2H5)ethylcarbamate

• ChemBase ID: 162575
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: NCCN(C(=O)OC(C)(C)C)CC
• Canonical SMILES: NCCN(C(=O)OC(C)(C)C)CC
• InChI: InChI=1S/C9H20N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5-7,10H2,1-4H3
• InChIKey: GCORMRJHUSHORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)-N-(^2H₅)ethylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)-N-(^2H₅)ethylcarbamate
• Synonyms: tert-Butyl N-(2-Aminoethyl)ethylcarbamate-d5; 2-Aminoethyl)(ethyl)carbamic Acid-d5 tert-Butyl Ester; (2-Aminoethyl)ethyl-carbamic Acid-d5 1,1-Dimethylethyl Ester; N-Boc-N-ethylethylenediamine-d5

Database IDs

• PubChem SID: 162256710
• PubChem CID: 71314162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2896237
• LogD (pH = 7.4): -1.0880259
• Log P: 0.65013874
• Molar Refractivity: 52.3869 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol

DETAILS

Toronto Research Chemicals - B655012

Protected ethylenediamine, used for ethylenediamine addition.