3-(benzyloxy)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 264123
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: C(=N)(c1cc(OCc2ccccc2)ccc1)N.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)OCc1ccccc1.Cl
• InChI: InChI=1S/C14H14N2O.ClH/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;/h1-9H,10H2,(H3,15,16);1H
• InChIKey: LUQXYKPIXTZTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-(benzyloxy)benzenecarboximidamide hydrochloride
• Synonyms: 3-(benzyloxy)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD13196253
• PubChem SID: 164320033
• PubChem CID: 42656920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04530601
• LogD (pH = 7.4): 0.06437581
• Log P: 2.4605162
• Molar Refractivity: 78.8063 cm^3
• Polarizability: 26.142902 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 2.476

Product Information

• Purity: 95%