3-(2-methylphenoxymethyl)benzene-1-carboximidamide hydrochloride

• ChemBase ID: 265177
• Molecular Formular: C15H17ClN2O
• Molecular Mass: 276.76128
• Monoisotopic Mass: 276.10294085
• SMILES: C(=N)(c1cc(COc2c(C)cccc2)ccc1)N.Cl
• Canonical SMILES: Cc1ccccc1OCc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C15H16N2O.ClH/c1-11-5-2-3-8-14(11)18-10-12-6-4-7-13(9-12)15(16)17;/h2-9H,10H2,1H3,(H3,16,17);1H
• InChIKey: DILBPWVXPVYGBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxymethyl)benzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-(2-methylphenoxymethyl)benzenecarboximidamide hydrochloride
• Synonyms: 3-(2-methylphenoxymethyl)benzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14705697
• PubChem SID: 164321087
• PubChem CID: 47002341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5586279
• LogD (pH = 7.4): 0.57016855
• Log P: 2.9739375
• Molar Refractivity: 83.8475 cm^3
• Polarizability: 27.909655 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%