phenyl 3-(diethylamino)propanoate hydrochloride

• ChemBase ID: 107757
• Molecular Formular: C13H20ClNO2
• Molecular Mass: 257.7564
• Monoisotopic Mass: 257.11825657
• SMILES: Cl.CCN(CC)CCC(=O)Oc1ccccc1
• Canonical SMILES: CCN(CCC(=O)Oc1ccccc1)CC.Cl
• InChI: InChI=1S/C13H19NO2.ClH/c1-3-14(4-2)11-10-13(15)16-12-8-6-5-7-9-12;/h5-9H,3-4,10-11H2,1-2H3;1H
• InChIKey: MRWHVRHWLMXFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 3-(diethylamino)propanoate hydrochloride
• IUPAC Traditional name: phenyl 3-(diethylamino)propanoate hydrochloride
• Synonyms: β-DIETHYL-β-ALANINE PHENYL ESTER HYDROCHLORIDE

Database IDs

• PubChem SID: 162106152
• PubChem CID: 44135821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.95465624
• LogD (pH = 7.4): 0.3535822
• Log P: 2.422634
• Molar Refractivity: 64.816 cm^3
• Polarizability: 25.491898 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204917

MP Biomedicals Rare Chemical collection