3-(morpholin-4-ylmethyl)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 265180
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: C(=N)(c1cc(CN2CCOCC2)ccc1)N.Cl.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)CN1CCOCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c13-12(14)11-3-1-2-10(8-11)9-15-4-6-16-7-5-15;;/h1-3,8H,4-7,9H2,(H3,13,14);2*1H
• InChIKey: QYZNGEORQSZMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzenecarboximidamide dihydrochloride
• Synonyms: 3-(morpholin-4-ylmethyl)benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD14705699
• PubChem SID: 164321090
• PubChem CID: 47002343

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8423069
• LogD (pH = 7.4): -1.8400404
• Log P: 0.6166106
• Molar Refractivity: 75.3477 cm^3
• Polarizability: 24.712816 Å^3
• Polar Surface Area: 62.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%