N-[3-(1-aminoethyl)phenyl]acetamide

• ChemBase ID: 255080
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1cc(C(N)C)ccc1)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(N)C
• InChI: InChI=1S/C10H14N2O/c1-7(11)9-4-3-5-10(6-9)12-8(2)13/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: MKUVXAZZKXTGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-aminoethyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(1-aminoethyl)phenyl]acetamide
• Synonyms: N-[3-(1-aminoethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD09738445
• PubChem SID: 164310990
• PubChem CID: 16791646

CALCULATED PROPERTIES

• Acid pKa: 14.274988
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2181864
• LogD (pH = 7.4): -1.1665906
• Log P: 0.75329965
• Molar Refractivity: 53.8132 cm^3
• Polarizability: 20.414158 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%