2-[4-(1-aminoethyl)phenoxy]-N-cyclopropylacetamide

• ChemBase ID: 259370
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1(NC(=O)COc2ccc(cc2)C(N)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)OCC(=O)NC1CC1)N
• InChI: InChI=1S/C13H18N2O2/c1-9(14)10-2-6-12(7-3-10)17-8-13(16)15-11-4-5-11/h2-3,6-7,9,11H,4-5,8,14H2,1H3,(H,15,16)
• InChIKey: MZAOEPZAKJKWQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-aminoethyl)phenoxy]-N-cyclopropylacetamide
• IUPAC Traditional name: 2-[4-(1-aminoethyl)phenoxy]-N-cyclopropylacetamide
• Synonyms: 2-[4-(1-aminoethyl)phenoxy]-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD09729770
• PubChem SID: 164315280
• PubChem CID: 16783067

CALCULATED PROPERTIES

• Acid pKa: 15.113284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2875679
• LogD (pH = 7.4): -1.5268265
• Log P: 0.7181993
• Molar Refractivity: 65.4281 cm^3
• Polarizability: 25.895067 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%