(Z)-2-[benzyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49147
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(c(N(Cc2ccccc2)CC)cccc1)/C(=N/O)/N
• Canonical SMILES: CCN(c1ccccc1/C(=N/O)/N)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-2-19(12-13-8-4-3-5-9-13)15-11-7-6-10-14(15)16(17)18-20/h3-11,20H,2,12H2,1H3,(H2,17,18)
• InChIKey: QNGHSBNMRXDMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[benzyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-[benzyl(ethyl)amino]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-[Benzyl(ethyl)amino]-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD13562327
• PubChem SID: 162053910
• PubChem CID: 43126083

CALCULATED PROPERTIES

• Acid pKa: 10.298967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.914265
• LogD (pH = 7.4): 3.0766404
• Log P: 3.0798576
• Molar Refractivity: 82.87 cm^3
• Polarizability: 30.976265 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false