N-[(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenoxyethyl]cyclopropanamine

• ChemBase ID: 54042
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C1(CC1)N/C(=N\NC(=O)OC(C)(C)C)/COc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\NC1CC1)/COc1ccccc1
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(20)19-18-14(17-12-9-10-12)11-21-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: WFHCZXNOGZDLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-phenoxyethyl]cyclopropanamine
• IUPAC Traditional name: N-[(1Z)-1-{[(tert-butoxycarbonyl)amino]imino}-2-phenoxyethyl]cyclopropanamine
• Synonyms: N'-[1-Cyclopropylamino-2-phenoxyethylidene]-hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568249
• PubChem SID: 162058805
• PubChem CID: 50998885

CALCULATED PROPERTIES

• Acid pKa: 8.905023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3832524
• LogD (pH = 7.4): 2.3715959
• Log P: 2.3834188
• Molar Refractivity: 82.8881 cm^3
• Polarizability: 32.469574 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%