3-(piperidin-1-ylmethyl)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 264306
• Molecular Formular: C13H21Cl2N3
• Molecular Mass: 290.23194
• Monoisotopic Mass: 289.11125305
• SMILES: C(=N)(c1cc(CN2CCCCC2)ccc1)N.Cl.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)CN1CCCCC1.Cl.Cl
• InChI: InChI=1S/C13H19N3.2ClH/c14-13(15)12-6-4-5-11(9-12)10-16-7-2-1-3-8-16;;/h4-6,9H,1-3,7-8,10H2,(H3,14,15);2*1H
• InChIKey: ZIBNEFLVVJZXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196310
• PubChem SID: 164320216
• PubChem CID: 45792547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7492378
• LogD (pH = 7.4): -2.0308297
• Log P: 1.6854771
• Molar Refractivity: 78.4152 cm^3
• Polarizability: 25.88326 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%