3-(3,4-dimethoxyphenyl)azepane

• ChemBase ID: 117104
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(cc(c(cc1)OC)OC)C1CNCCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1CCCCNC1
• InChI: InChI=1S/C14H21NO2/c1-16-13-7-6-11(9-14(13)17-2)12-5-3-4-8-15-10-12/h6-7,9,12,15H,3-5,8,10H2,1-2H3
• InChIKey: JLRBJPHJCBLCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092015
• PubChem SID: 162101946
• PubChem CID: 56724846

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94505584
• LogD (pH = 7.4): -0.4617894
• Log P: 2.2854905
• Molar Refractivity: 68.9294 cm^3
• Polarizability: 27.134668 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.30474

Product Information

• Purity: 95%