N-(2-methoxyethyl)-4-methylbenzene-1-carboximidamide hydrochloride

• ChemBase ID: 238781
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=N)(c1ccc(cc1)C)NCCOC.Cl
• Canonical SMILES: COCCNC(=N)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-9-3-5-10(6-4-9)11(12)13-7-8-14-2;/h3-6H,7-8H2,1-2H3,(H2,12,13);1H
• InChIKey: OTZZFCBPOTVBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methylbenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methylbenzenecarboximidamide hydrochloride
• Synonyms: N-(2-methoxyethyl)-4-methylbenzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD22378628
• PubChem SID: 164294691
• PubChem CID: 71756234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77742034
• LogD (pH = 7.4): -0.7568366
• Log P: 1.6377696
• Molar Refractivity: 68.5898 cm^3
• Polarizability: 22.001673 Å^3
• Polar Surface Area: 45.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.08

Product Information

• Purity: 95%