(Z)-2-[bis(prop-2-en-1-yl)amino]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 49129
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: c1(c(N(CC=C)CC=C)cccc1)/C(=N/O)/N
• Canonical SMILES: C=CCN(c1ccccc1/C(=N/O)/N)CC=C
• InChI: InChI=1S/C13H17N3O/c1-3-9-16(10-4-2)12-8-6-5-7-11(12)13(14)15-17/h3-8,17H,1-2,9-10H2,(H2,14,15)
• InChIKey: QBZUKGKYUWUQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[bis(prop-2-en-1-yl)amino]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-2-[bis(prop-2-en-1-yl)amino]-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2-(Diallylamino)-N'-hydroxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD13562322
• PubChem SID: 162053892
• PubChem CID: 56832014

CALCULATED PROPERTIES

• Acid pKa: 10.413469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2991898
• LogD (pH = 7.4): 2.458089
• Log P: 2.461076
• Molar Refractivity: 71.8342 cm^3
• Polarizability: 26.419851 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