tert-butyl N-(4-carbamimidoylphenyl)-N-methylcarbamate

• ChemBase ID: 242271
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N(c1ccc(C(=N)N)cc1)C)OC(C)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(=N)N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O2/c1-13(2,3)18-12(17)16(4)10-7-5-9(6-8-10)11(14)15/h5-8H,1-4H3,(H3,14,15)
• InChIKey: UIDMYNUWNJIMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-carbamimidoylphenyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(4-carbamimidoylphenyl)-N-methylcarbamate
• Synonyms: tert-butyl N-(4-carbamimidoylphenyl)-N-methylcarbamate

Database IDs

• MDL Number: MFCD20322477
• PubChem SID: 164298181
• PubChem CID: 64406851

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.74656713
• LogD (pH = 7.4): -0.73494685
• Log P: 1.6687415
• Molar Refractivity: 81.1386 cm^3
• Polarizability: 26.957312 Å^3
• Polar Surface Area: 79.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%