N-[4-(2-aminoethyl)phenyl]acetamide

• ChemBase ID: 270473
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1ccc(cc1)CCN)C
• Canonical SMILES: NCCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C10H14N2O/c1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: PEJPMSJNMPWTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-aminoethyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-(2-aminoethyl)phenyl]acetamide
• Synonyms: N-[4-(2-aminoethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06213247
• PubChem SID: 164326383
• PubChem CID: 12383171

CALCULATED PROPERTIES

• Acid pKa: 14.657281
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3844392
• LogD (pH = 7.4): -1.6786478
• Log P: 0.6253858
• Molar Refractivity: 54.1494 cm^3
• Polarizability: 20.338934 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%