methyl 4-[(2-benzylhydrazin-1-yl)methyl]benzoate dihydrochloride

• ChemBase ID: 101819
• Molecular Formular: C16H20Cl2N2O2
• Molecular Mass: 343.2482
• Monoisotopic Mass: 342.09018325
• SMILES: C(=O)(c1ccc(cc1)CNNCc1ccccc1)OC.Cl.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CNNCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H18N2O2.2ClH/c1-20-16(19)15-9-7-14(8-10-15)12-18-17-11-13-5-3-2-4-6-13;;/h2-10,17-18H,11-12H2,1H3;2*1H
• InChIKey: XTELSBBOBGUVKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-benzylhydrazin-1-yl)methyl]benzoate dihydrochloride
• IUPAC Traditional name: methyl 4-[(2-benzylhydrazin-1-yl)methyl]benzoate dihydrochloride
• Synonyms: methyl 4-[(2-benzylhydrazino)methyl]benzoate dihydrochloride

Database IDs

• PubChem SID: 162105667
• PubChem CID: 71300161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5417378
• LogD (pH = 7.4): 2.8599544
• Log P: 2.865985
• Molar Refractivity: 100.4737 cm^3
• Polarizability: 30.879381 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true