N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)propyl]cyclopropanamine

• ChemBase ID: 54044
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/CC
• Canonical SMILES: CC/C(=N\NC(=O)OC(C)(C)C)/NC1CC1
• InChI: InChI=1S/C11H21N3O2/c1-5-9(12-8-6-7-8)13-14-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
• InChIKey: XOFSHWLYCIZQTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)propyl]cyclopropanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}propyl]cyclopropanamine
• Synonyms: N'-[1-Cyclopropylaminopropylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568246
• PubChem SID: 162058807
• PubChem CID: 50998911

CALCULATED PROPERTIES

• Acid pKa: 8.9717045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5428828
• LogD (pH = 7.4): 1.5561315
• Log P: 1.567051
• Molar Refractivity: 61.5529 cm^3
• Polarizability: 24.048658 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%