4-[2-(dimethylamino)ethoxy]benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 272576
• Molecular Formular: C11H19Cl2N3O
• Molecular Mass: 280.19406
• Monoisotopic Mass: 279.0905176
• SMILES: C(=N)(c1ccc(cc1)OCCN(C)C)N.Cl.Cl
• Canonical SMILES: CN(CCOc1ccc(cc1)C(=N)N)C.Cl.Cl
• InChI: InChI=1S/C11H17N3O.2ClH/c1-14(2)7-8-15-10-5-3-9(4-6-10)11(12)13;;/h3-6H,7-8H2,1-2H3,(H3,12,13);2*1H
• InChIKey: MGTLWCKRUCTTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]benzenecarboximidamide dihydrochloride
• Synonyms: 4-[2-(dimethylamino)ethoxy]benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD18380720
• PubChem SID: 164328486
• PubChem CID: 50988359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7173014
• LogD (pH = 7.4): -3.0218954
• Log P: 0.75468755
• Molar Refractivity: 72.2128 cm^3
• Polarizability: 23.588093 Å^3
• Polar Surface Area: 62.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 0.806

Product Information

• Purity: 95%