tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate

• ChemBase ID: 800908
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N(C(=O)OC(C)(C)C)Cc1ccc(cc1)C(=N)N
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16-8-9-4-6-10(7-5-9)11(14)15/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17)
• InChIKey: ARUMMNTYOXBYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate
• Synonyms: (4-Carbamimidoyl-benzyl)-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 162696-15-3

CALCULATED PROPERTIES

• Acid pKa: 14.552021
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.90376186
• LogD (pH = 7.4): -0.8946949
• Log P: 1.5115801
• Molar Refractivity: 81.0769 cm^3
• Polarizability: 26.9687 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%