tert-butyl N-(1,3-diaminopropan-2-yl)carbamate

• ChemBase ID: 285219
• Molecular Formular: C8H19N3O2
• Molecular Mass: 189.25536
• Monoisotopic Mass: 189.14772686
• SMILES: C(=O)(NC(CN)CN)OC(C)(C)C
• Canonical SMILES: NCC(NC(=O)OC(C)(C)C)CN
• InChI: InChI=1S/C8H19N3O2/c1-8(2,3)13-7(12)11-6(4-9)5-10/h6H,4-5,9-10H2,1-3H3,(H,11,12)
• InChIKey: FFCXTFAZMDAIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1,3-diaminopropan-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(1,3-diaminopropan-2-yl)carbamate
• Synonyms: tert-butyl N-(1,3-diaminopropan-2-yl)carbamate

Database IDs

• MDL Number: MFCD20696567
• PubChem SID: 180670750
• PubChem CID: 11084635

CALCULATED PROPERTIES

• Acid pKa: 14.718245
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.7876687
• LogD (pH = 7.4): -3.1385086
• Log P: -0.667562
• Molar Refractivity: 50.3616 cm^3
• Polarizability: 20.431166 Å^3
• Polar Surface Area: 90.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.125

Product Information

• Purity: 95%