tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride

• ChemBase ID: 74289
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: O(C(=O)NCCNC)C(C)(C)C.Cl
• Canonical SMILES: CNCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-8(2,3)12-7(11)10-6-5-9-4;/h9H,5-6H2,1-4H3,(H,10,11);1H
• InChIKey: YHLRIQZPTHKMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-[2-(methylamino)ethyl]carbamate hydrochloride
• Synonyms: 2-(Methylamino)ethylamine hydrochloride, N1-BOC protected; N-(tert-Butoxycarbonyl)-2-(methylamino)ethylamine hydrochloride; tert-Butyl [2-(methylamino)ethyl]carbamate hydrochloride

Database IDs

• CAS Number: 202207-79-2
• MDL Number: MFCD06796281
• PubChem SID: 162039208
• PubChem CID: 17750353

CALCULATED PROPERTIES

• Acid pKa: 15.481636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6803572
• LogD (pH = 7.4): -1.6403749
• Log P: 0.5022351
• Molar Refractivity: 47.5162 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C

Safety Information

• Storage Warning: Irritant