(2R)-2-(ethylamino)-3-phenylpropanal

• ChemBase ID: 2793
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: CCN[C@H](Cc1ccccc1)C=O
• Canonical SMILES: CCN[C@H](Cc1ccccc1)C=O
• InChI: InChI=1S/C11H15NO/c1-2-12-11(9-13)8-10-6-4-3-5-7-10/h3-7,9,11-12H,2,8H2,1H3/t11-/m1/s1
• InChIKey: VZZLSNMWFMAXGJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(ethylamino)-3-phenylpropanal
• IUPAC Traditional name: (2R)-2-(ethylamino)-3-phenylpropanal
• Synonyms: Ethylaminobenzylmethylcarbonyl Group

Database IDs

• PubChem SID: 160966241; 46508025
• PubChem CID: 5289217

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.96357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.97637737
• LogD (pH = 7.4): 0.736855
• Log P: 1.7083871
• Molar Refractivity: 53.7141 cm^3
• Polarizability: 21.152544 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.78
• LOG S: -2.48
• Solubility (Water): 5.81e-01 g/l

DETAILS

DrugBank - DB03090

Drug information: experimental