1-(2-amino-2-phenylethyl)azepan-2-one

• ChemBase ID: 259280
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)CCCCC1)CC(c1ccccc1)N
• Canonical SMILES: NC(c1ccccc1)CN1CCCCCC1=O
• InChI: InChI=1S/C14H20N2O/c15-13(12-7-3-1-4-8-12)11-16-10-6-2-5-9-14(16)17/h1,3-4,7-8,13H,2,5-6,9-11,15H2
• InChIKey: URSHDPGSRGCKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-2-phenylethyl)azepan-2-one
• IUPAC Traditional name: 1-(2-amino-2-phenylethyl)azepan-2-one
• Synonyms: 1-(2-amino-2-phenylethyl)azepan-2-one

Database IDs

• MDL Number: MFCD09809335
• PubChem SID: 164315190
• PubChem CID: 20116532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2974272
• LogD (pH = 7.4): 0.18353677
• Log P: 1.5204605
• Molar Refractivity: 68.5892 cm^3
• Polarizability: 27.071568 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.869

Product Information

• Purity: 95%