N-[4-(carbamimidoylmethoxy)phenyl]-2-methylpropanamide hydrochloride

• ChemBase ID: 240500
• Molecular Formular: C12H18ClN3O2
• Molecular Mass: 271.74322
• Monoisotopic Mass: 271.10875451
• SMILES: C(=O)(Nc1ccc(OCC(=N)N)cc1)C(C)C.Cl
• Canonical SMILES: NC(=N)COc1ccc(cc1)NC(=O)C(C)C.Cl
• InChI: InChI=1S/C12H17N3O2.ClH/c1-8(2)12(16)15-9-3-5-10(6-4-9)17-7-11(13)14;/h3-6,8H,7H2,1-2H3,(H3,13,14)(H,15,16);1H
• InChIKey: YRVMEWOLIOZBFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392156
• PubChem SID: 164296410
• PubChem CID: 71756567

CALCULATED PROPERTIES

• Acid pKa: 14.599785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3702192
• LogD (pH = 7.4): -0.9997228
• Log P: 1.037676
• Molar Refractivity: 77.0865 cm^3
• Polarizability: 25.118 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.495

Product Information

• Purity: 95%