4-[3-(dimethylamino)phenoxy]benzene-1-carboximidamide hydrochloride

• ChemBase ID: 238420
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: C(=N)(c1ccc(Oc2cc(N(C)C)ccc2)cc1)N.Cl
• Canonical SMILES: CN(c1cccc(c1)Oc1ccc(cc1)C(=N)N)C.Cl
• InChI: InChI=1S/C15H17N3O.ClH/c1-18(2)12-4-3-5-14(10-12)19-13-8-6-11(7-9-13)15(16)17;/h3-10H,1-2H3,(H3,16,17);1H
• InChIKey: WKSLCCNOZAGLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)phenoxy]benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-[3-(dimethylamino)phenoxy]benzenecarboximidamide hydrochloride
• Synonyms: 4-[3-(dimethylamino)phenoxy]benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD22378605
• PubChem SID: 164294330
• PubChem CID: 71756169

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0795785
• LogD (pH = 7.4): 0.092467204
• Log P: 2.5020454
• Molar Refractivity: 88.3999 cm^3
• Polarizability: 29.176765 Å^3
• Polar Surface Area: 62.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%