2-[4-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide

• ChemBase ID: 261281
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(NC(=O)COc2ccc(cc2)CCN)CC1
• Canonical SMILES: NCCc1ccc(cc1)OCC(=O)NC1CC1
• InChI: InChI=1S/C13H18N2O2/c14-8-7-10-1-5-12(6-2-10)17-9-13(16)15-11-3-4-11/h1-2,5-6,11H,3-4,7-9,14H2,(H,15,16)
• InChIKey: BPRBSUMDCCOQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
• IUPAC Traditional name: 2-[4-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
• Synonyms: 2-[4-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD09048628
• PubChem SID: 164317191
• PubChem CID: 16776177

CALCULATED PROPERTIES

• Acid pKa: 15.040718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4208348
• LogD (pH = 7.4): -1.7342951
• Log P: 0.5902855
• Molar Refractivity: 65.7643 cm^3
• Polarizability: 25.820995 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.697

Product Information

• Purity: 95%