(Z)-2-(diethylamino)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49122
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: c1(c(N(CC)CC)cccc1)/C(=N/O)/N
• Canonical SMILES: CCN(c1ccccc1/C(=N/O)/N)CC
• InChI: InChI=1S/C11H17N3O/c1-3-14(4-2)10-8-6-5-7-9(10)11(12)13-15/h5-8,15H,3-4H2,1-2H3,(H2,12,13)
• InChIKey: AWRDQZVDUGULLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(diethylamino)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-(diethylamino)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-(Diethylamino)-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD11155630
• PubChem SID: 162053885
• PubChem CID: 43199923

CALCULATED PROPERTIES

• Acid pKa: 10.434991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.537908
• LogD (pH = 7.4): 1.7089853
• Log P: 1.7121923
• Molar Refractivity: 63.006 cm^3
• Polarizability: 23.21348 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false