N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl]cyclopropanamine

• ChemBase ID: 53977
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/Cc1ccc(cc1)Cl
• Canonical SMILES: O=C(OC(C)(C)C)N/N=C(\Cc1ccc(cc1)Cl)/NC1CC1
• InChI: InChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-19-14(18-13-8-9-13)10-11-4-6-12(17)7-5-11/h4-7,13H,8-10H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: DMYCSXWSLZFQQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1E)-1-({[(tert-butoxy)carbonyl]amino}imino)-2-(4-chlorophenyl)ethyl]cyclopropanamine
• IUPAC Traditional name: N-[(1E)-1-{[(tert-butoxycarbonyl)amino]imino}-2-(4-chlorophenyl)ethyl]cyclopropanamine
• Synonyms: N'-[2-(4-Chlorophenyl)-1-cyclopropylaminoethyliden e]hydrazinecarboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD10568250
• PubChem SID: 162058740
• PubChem CID: 50998922

CALCULATED PROPERTIES

• Acid pKa: 8.960084
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2996542
• LogD (pH = 7.4): 3.2943034
• Log P: 3.3048997
• Molar Refractivity: 86.4527 cm^3
• Polarizability: 33.66178 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+%