N-[4-(carbamimidoylmethoxy)phenyl]-2,2-dimethylpropanamide hydrochloride

• ChemBase ID: 240353
• Molecular Formular: C13H20ClN3O2
• Molecular Mass: 285.7698
• Monoisotopic Mass: 285.12440458
• SMILES: C(=O)(Nc1ccc(OCC(=N)N)cc1)C(C)(C)C.Cl
• Canonical SMILES: NC(=N)COc1ccc(cc1)NC(=O)C(C)(C)C.Cl
• InChI: InChI=1S/C13H19N3O2.ClH/c1-13(2,3)12(17)16-9-4-6-10(7-5-9)18-8-11(14)15;/h4-7H,8H2,1-3H3,(H3,14,15)(H,16,17);1H
• InChIKey: ZRXFJVAAALECSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(carbamimidoylmethoxy)phenyl]-2,2-dimethylpropanamide hydrochloride
• IUPAC Traditional name: N-[4-(carbamimidoylmethoxy)phenyl]-2,2-dimethylpropanamide hydrochloride
• Synonyms: N-[4-(carbamimidoylmethoxy)phenyl]-2,2-dimethylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD22392123
• PubChem SID: 164296263
• PubChem CID: 71756531

CALCULATED PROPERTIES

• Acid pKa: 14.433235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8142049
• LogD (pH = 7.4): -0.44370815
• Log P: 1.5936903
• Molar Refractivity: 81.5875 cm^3
• Polarizability: 26.956312 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.894

Product Information

• Purity: 95%