N-[3-(3-aminopropoxy)phenyl]acetamide

• ChemBase ID: 73689
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: N(c1cc(ccc1)OCCCN)C(=O)C
• Canonical SMILES: NCCCOc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C11H16N2O2/c1-9(14)13-10-4-2-5-11(8-10)15-7-3-6-12/h2,4-5,8H,3,6-7,12H2,1H3,(H,13,14)
• InChIKey: FNUUHZHUYDAHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-aminopropoxy)phenyl]acetamide
• IUPAC Traditional name: N-[3-(3-aminopropoxy)phenyl]acetamide
• Synonyms: N-[3-(3-Aminopropoxy)phenyl]acetamide; 3'-(3-Aminopropoxy)acetanilide; N1-[3-(3-aminopropoxy)phenyl]acetamide

Database IDs

• CAS Number: 189683-22-5
• MDL Number: MFCD00277760
• PubChem SID: 162038608
• PubChem CID: 2735413

CALCULATED PROPERTIES

• Acid pKa: 13.943402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7000635
• LogD (pH = 7.4): -2.10168
• Log P: 0.31626084
• Molar Refractivity: 60.1994 cm^3
• Polarizability: 22.933092 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-110°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH