2-[4-(2-aminoethyl)phenoxy]-N,N-diethylacetamide

• ChemBase ID: 812938
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(C(=O)N(CC)CC)Oc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)N(CC)CC
• InChI: InChI=1S/C14H22N2O2/c1-3-16(4-2)14(17)11-18-13-7-5-12(6-8-13)9-10-15/h5-8H,3-4,9-11,15H2,1-2H3
• InChIKey: RULDHHMNJXAYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenoxy]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[4-(2-aminoethyl)phenoxy]-N,N-diethylacetamide
• Synonyms: 2-[4-(2-AMINO-ETHYL)-PHENOXY]-N,N-DIETHYL-ACETAMIDE

Database IDs

• CAS Number: 133025-92-0

CALCULATED PROPERTIES

• Acid pKa: 16.591791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9491072
• LogD (pH = 7.4): -1.262567
• Log P: 1.0620129
• Molar Refractivity: 72.947 cm^3
• Polarizability: 28.391567 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%