2-(dimethylamino)ethyl 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase ID: 197679
• Molecular Formular: C14H22ClNO5
• Molecular Mass: 319.78118
• Monoisotopic Mass: 319.11865049
• SMILES: c1(c(cc(C(=O)OCCN(C)C)cc1OC)OC)OC.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCN(C)C.Cl
• InChI: InChI=1S/C14H21NO5.ClH/c1-15(2)6-7-20-14(16)10-8-11(17-3)13(19-5)12(9-10)18-4;/h8-9H,6-7H2,1-5H3;1H
• InChIKey: OBAYKQVKHLCEOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)ethyl 3,4,5-trimethoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164253589
• PubChem CID: 52993836

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2951066
• LogD (pH = 7.4): 0.46639988
• Log P: 1.5223535
• Molar Refractivity: 75.492 cm^3
• Polarizability: 29.386581 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds