3-(phenoxymethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 264126
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: C(=N)(c1cc(COc2ccccc2)ccc1)N.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)COc1ccccc1.Cl
• InChI: InChI=1S/C14H14N2O.ClH/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13;/h1-9H,10H2,(H3,15,16);1H
• InChIKey: OKDDEFHBMJHWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196254
• PubChem SID: 164320036
• PubChem CID: 12222234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0452065
• LogD (pH = 7.4): 0.05674716
• Log P: 2.4605162
• Molar Refractivity: 78.8063 cm^3
• Polarizability: 26.142513 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%