2-[methyl(propan-2-yl)amino]ethyl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride

• ChemBase ID: 189882
• Molecular Formular: C16H24ClNO3
• Molecular Mass: 313.81966
• Monoisotopic Mass: 313.14447131
• SMILES: C(=C\C(=O)OCCN(C(C)C)C)/c1c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1/C=C/C(=O)OCCN(C(C)C)C.Cl
• InChI: InChI=1S/C16H23NO3.ClH/c1-13(2)17(3)11-12-20-16(18)10-9-14-7-5-6-8-15(14)19-4;/h5-10,13H,11-12H2,1-4H3;1H/b10-9+
• InChIKey: NBZGKYYVWNJPOW-RRABGKBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(propan-2-yl)amino]ethyl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride
• IUPAC Traditional name: 2-[isopropyl(methyl)amino]ethyl (2E)-3-(2-methoxyphenyl)prop-2-enoate hydrochloride

Database IDs

• PubChem SID: 164245792
• PubChem CID: 45928364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.034715276
• LogD (pH = 7.4): 1.5734614
• Log P: 3.14967
• Molar Refractivity: 81.4787 cm^3
• Polarizability: 31.543362 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds