2-(3,4-dimethoxyphenyl)azepane

• ChemBase ID: 19456
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(cc(c(cc1)OC)OC)C1NCCCCC1
• Canonical SMILES: COc1ccc(cc1OC)C1CCCCCN1
• InChI: InChI=1S/C14H21NO2/c1-16-13-8-7-11(10-14(13)17-2)12-6-4-3-5-9-15-12/h7-8,10,12,15H,3-6,9H2,1-2H3
• InChIKey: YQAZQGANGIFJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)azepane
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)azepane
• Synonyms: 2-(3,4-Dimethoxyphenyl)azepane

Database IDs

• MDL Number: MFCD02663724
• PubChem SID: 160982763
• PubChem CID: 3306357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63469
• LogD (pH = 7.4): 0.22727019
• Log P: 2.570954
• Molar Refractivity: 68.6456 cm^3
• Polarizability: 27.210785 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false