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

• ChemBase ID: 49138
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: c1(c(N(CCC)CCC)cccc1)/C(=N/O)/N
• Canonical SMILES: CCCN(c1ccccc1/C(=N/O)/N)CCC
• InChI: InChI=1S/C13H21N3O/c1-3-9-16(10-4-2)12-8-6-5-7-11(12)13(14)15-17/h5-8,17H,3-4,9-10H2,1-2H3,(H2,14,15)
• InChIKey: JQCYZWHECJNINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11155654
• PubChem SID: 162053901
• PubChem CID: 43199935

CALCULATED PROPERTIES

• Acid pKa: 10.507851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5775948
• LogD (pH = 7.4): 2.753998
• Log P: 2.7572372
• Molar Refractivity: 72.054 cm^3
• Polarizability: 26.898623 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false