ethyl 2-{[1-(3-bromophenyl)ethyl]amino}acetate

• ChemBase ID: 242688
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: N(C(c1cc(Br)ccc1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(c1cccc(c1)Br)C
• InChI: InChI=1S/C12H16BrNO2/c1-3-16-12(15)8-14-9(2)10-5-4-6-11(13)7-10/h4-7,9,14H,3,8H2,1-2H3
• InChIKey: CVHZHYOIAAANME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[1-(3-bromophenyl)ethyl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[1-(3-bromophenyl)ethyl]amino}acetate
• Synonyms: ethyl 2-{[1-(3-bromophenyl)ethyl]amino}acetate

Database IDs

• MDL Number: MFCD12157326
• PubChem SID: 164298598
• PubChem CID: 60811334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1854634
• LogD (pH = 7.4): 2.6854513
• Log P: 2.6976075
• Molar Refractivity: 66.9499 cm^3
• Polarizability: 26.432135 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%