N-[4-(aminomethyl)phenyl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide

• ChemBase ID: 259862
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: N1(c2c(CC1)cccc2)CC(=O)Nc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3O/c18-11-13-5-7-15(8-6-13)19-17(21)12-20-10-9-14-3-1-2-4-16(14)20/h1-8H,9-12,18H2,(H,19,21)
• InChIKey: KWTGVJOUWWOWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-2-(2,3-dihydroindol-1-yl)acetamide
• Synonyms: N-[4-(aminomethyl)phenyl]-2-(2,3-dihydro-1H-indol-1-yl)acetamide

Database IDs

• MDL Number: MFCD09730379
• PubChem SID: 164315772
• PubChem CID: 16783663

CALCULATED PROPERTIES

• Acid pKa: 13.4336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8264385
• LogD (pH = 7.4): 0.13015625
• Log P: 2.159232
• Molar Refractivity: 86.6315 cm^3
• Polarizability: 32.191338 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.294

Product Information

• Purity: 95%