2-(dimethylamino)ethyl (2E)-3-phenylprop-2-enoate hydrochloride

• ChemBase ID: 191383
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C(=O)(/C=C/c1ccccc1)OCCN(C)C.Cl
• Canonical SMILES: CN(CCOC(=O)/C=C/c1ccccc1)C.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-14(2)10-11-16-13(15)9-8-12-6-4-3-5-7-12;/h3-9H,10-11H2,1-2H3;1H/b9-8+
• InChIKey: FIFZKCQTMCWPOG-HRNDJLQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)ethyl (2E)-3-phenylprop-2-enoate hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)ethyl (2E)-3-phenylprop-2-enoate hydrochloride

Database IDs

• PubChem SID: 164247293
• PubChem CID: 17065250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28351393
• LogD (pH = 7.4): 1.4779909
• Log P: 2.5339582
• Molar Refractivity: 65.8481 cm^3
• Polarizability: 25.34798 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Genuine Natural Compounds