2-(4-ethoxyphenyl)azepane

• ChemBase ID: 19440
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1C(c2ccc(cc2)OCC)CCCCC1
• Canonical SMILES: CCOc1ccc(cc1)C1CCCCCN1
• InChI: InChI=1S/C14H21NO/c1-2-16-13-9-7-12(8-10-13)14-6-4-3-5-11-15-14/h7-10,14-15H,2-6,11H2,1H3
• InChIKey: DMMRUUPDPAVQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)azepane
• IUPAC Traditional name: 2-(4-ethoxyphenyl)azepane
• Synonyms: 2-(4-Ethoxyphenyl)azepane

Database IDs

• MDL Number: MFCD02663742
• PubChem SID: 160982747
• PubChem CID: 5218330

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13031773
• LogD (pH = 7.4): 0.6171517
• Log P: 3.0854332
• Molar Refractivity: 66.931 cm^3
• Polarizability: 26.558002 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false