4-(phenoxymethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 264117
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: C(=N)(c1ccc(COc2ccccc2)cc1)N.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)COc1ccccc1.Cl
• InChI: InChI=1S/C14H14N2O.ClH/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13;/h1-9H,10H2,(H3,15,16);1H
• InChIKey: DUNNDOBERUQRSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenoxymethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 4-(phenoxymethyl)benzenecarboximidamide hydrochloride
• Synonyms: 4-(phenoxymethyl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD13196250
• PubChem SID: 164320027
• PubChem CID: 12222236

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04517756
• LogD (pH = 7.4): 0.054503553
• Log P: 2.4605162
• Molar Refractivity: 78.8063 cm^3
• Polarizability: 26.142447 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%