2-(azepan-2-yl)-1-phenylethan-1-ol

• ChemBase ID: 235705
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C(C(c1ccccc1)O)C1NCCCCC1
• Canonical SMILES: OC(c1ccccc1)CC1CCCCCN1
• InChI: InChI=1S/C14H21NO/c16-14(12-7-3-1-4-8-12)11-13-9-5-2-6-10-15-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2
• InChIKey: VKSOBYQYHWOSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-2-yl)-1-phenylethan-1-ol
• IUPAC Traditional name: 2-(azepan-2-yl)-1-phenylethanol
• Synonyms: 2-(azepan-2-yl)-1-phenylethan-1-ol

Database IDs

• MDL Number: MFCD21950302
• PubChem SID: 164291615
• PubChem CID: 71755568

CALCULATED PROPERTIES

• Acid pKa: 14.434671
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9060037
• LogD (pH = 7.4): -0.24903703
• Log P: 2.3159213
• Molar Refractivity: 66.5471 cm^3
• Polarizability: 26.498735 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.669

Product Information

• Purity: 95%