methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride

• ChemBase ID: 101818
• Molecular Formular: C13H21ClN2O2
• Molecular Mass: 272.77104
• Monoisotopic Mass: 272.1291556
• SMILES: C(=O)(c1ccc(cc1)CNNCC(C)C)OC.Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CNNCC(C)C.Cl
• InChI: InChI=1S/C13H20N2O2.ClH/c1-10(2)8-14-15-9-11-4-6-12(7-5-11)13(16)17-3;/h4-7,10,14-15H,8-9H2,1-3H3;1H
• InChIKey: LRRGNPIOTVVTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride
• IUPAC Traditional name: methyl 4-{[2-(2-methylpropyl)hydrazin-1-yl]methyl}benzoate hydrochloride
• Synonyms: methyl 4-[(2-isobutylhydrazino)methyl]benzoate monohydrochloride

Database IDs

• PubChem SID: 162105348
• PubChem CID: 71300111

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8009169
• LogD (pH = 7.4): 2.3705018
• Log P: 2.3858151
• Molar Refractivity: 89.6053 cm^3
• Polarizability: 26.80279 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true