4-[(dimethylamino)methyl]-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 285256
• Molecular Formular: C10H15N3O
• Molecular Mass: 193.2456
• Monoisotopic Mass: 193.12151212
• SMILES: C(=N\O)(/c1ccc(CN(C)C)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)CN(C)C)\N
• InChI: InChI=1S/C10H15N3O/c1-13(2)7-8-3-5-9(6-4-8)10(11)12-14/h3-6,14H,7H2,1-2H3,(H2,11,12)
• InChIKey: SBLSEVFRCBMSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-[(dimethylamino)methyl]-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09942874
• PubChem SID: 180670787
• PubChem CID: 24703619

CALCULATED PROPERTIES

• Acid pKa: 10.14628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3096597
• LogD (pH = 7.4): -0.5248967
• Log P: 0.5903809
• Molar Refractivity: 57.6229 cm^3
• Polarizability: 21.75478 Å^3
• Polar Surface Area: 61.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%