3-(4-methoxyphenyl)azepane

• ChemBase ID: 117103
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1CCCCNC1
• InChI: InChI=1S/C13H19NO/c1-15-13-7-5-11(6-8-13)12-4-2-3-9-14-10-12/h5-8,12,14H,2-4,9-10H2,1H3
• InChIKey: LMUYBXXGHQFWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21092014
• PubChem SID: 162102246
• PubChem CID: 56724845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7884117
• LogD (pH = 7.4): -0.331696
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.634254 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.562

Product Information

• Purity: 95%