3-[3-(1-aminoethyl)phenyl]-1,3-oxazolidin-2-one

• ChemBase ID: 264769
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: N1(C(=O)OCC1)c1cc(C(N)C)ccc1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)C(N)C
• InChI: InChI=1S/C11H14N2O2/c1-8(12)9-3-2-4-10(7-9)13-5-6-15-11(13)14/h2-4,7-8H,5-6,12H2,1H3
• InChIKey: XPEMBCIMCWZGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-aminoethyl)phenyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[3-(1-aminoethyl)phenyl]-1,3-oxazolidin-2-one
• Synonyms: 3-[3-(1-aminoethyl)phenyl]-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD13196347
• PubChem SID: 164320679
• PubChem CID: 45792665

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9335868
• LogD (pH = 7.4): -1.0924407
• Log P: 1.0651319
• Molar Refractivity: 56.5837 cm^3
• Polarizability: 22.215265 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.404

Product Information

• Purity: 95%