tert-butyl N-(1-aminopropan-2-yl)carbamate

• ChemBase ID: 265771
• Molecular Formular: C8H18N2O2
• Molecular Mass: 174.24072
• Monoisotopic Mass: 174.13682783
• SMILES: C(=O)(NC(CN)C)OC(C)(C)C
• Canonical SMILES: NCC(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C8H18N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5,9H2,1-4H3,(H,10,11)
• InChIKey: JQXZBJAAOLPTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-aminopropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-aminopropan-2-yl)carbamate
• Synonyms: tert-butyl N-(1-aminopropan-2-yl)carbamate

Database IDs

• MDL Number: MFCD16660178
• PubChem SID: 164321681
• PubChem CID: 11321251

CALCULATED PROPERTIES

• Acid pKa: 15.13226
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.460564
• LogD (pH = 7.4): -1.2870042
• Log P: 0.48622975
• Molar Refractivity: 47.1604 cm^3
• Polarizability: 18.901976 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%