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

• ChemBase ID: 54043
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccccc1)/NC1CC1
• InChI: InChI=1S/C16H23N3O2/c1-16(2,3)21-15(20)19-18-14(17-13-9-10-13)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: BTZSQHAZYCFVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568248
• PubChem SID: 162058806
• PubChem CID: 50998913

CALCULATED PROPERTIES

• Acid pKa: 8.960091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6954627
• LogD (pH = 7.4): 2.6902542
• Log P: 2.700855
• Molar Refractivity: 81.6479 cm^3
• Polarizability: 31.777336 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%