tert-butyl N-[2-(methylamino)propyl]carbamate

• ChemBase ID: 273064
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(NCC(NC)C)OC(C)(C)C
• Canonical SMILES: CNC(CNC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H20N2O2/c1-7(10-5)6-11-8(12)13-9(2,3)4/h7,10H,6H2,1-5H3,(H,11,12)
• InChIKey: FIOWXOCWQZXDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(methylamino)propyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(methylamino)propyl]carbamate
• Synonyms: tert-butyl N-[2-(methylamino)propyl]carbamate

Database IDs

• MDL Number: MFCD18483254
• PubChem SID: 164328974
• PubChem CID: 54592741

CALCULATED PROPERTIES

• Acid pKa: 15.429648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2738428
• LogD (pH = 7.4): -1.3015548
• Log P: 0.9188101
• Molar Refractivity: 51.935 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.2

Product Information

• Purity: 95%