4-[(benzyloxy)methyl]benzene-1-carboximidamide hydrochloride

• ChemBase ID: 265556
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: C(=N)(c1ccc(cc1)COCc1ccccc1)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)COCc1ccccc1.Cl
• InChI: InChI=1S/C15H16N2O.ClH/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H3,16,17);1H
• InChIKey: NISUDWRTMUWOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzyloxy)methyl]benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-[(benzyloxy)methyl]benzenecarboximidamide hydrochloride
• Synonyms: 4-[(benzyloxy)methyl]benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14705789
• PubChem SID: 164321466
• PubChem CID: 47002447

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.07862545
• LogD (pH = 7.4): 0.087942705
• Log P: 2.4939642
• Molar Refractivity: 83.9102 cm^3
• Polarizability: 27.999203 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%