2-(2-methoxyphenyl)azepane

• ChemBase ID: 19422
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(C2NCCCCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1CCCCCN1
• InChI: InChI=1S/C13H19NO/c1-15-13-9-5-4-7-11(13)12-8-3-2-6-10-14-12/h4-5,7,9,12,14H,2-3,6,8,10H2,1H3
• InChIKey: QUGWHACTNJAVTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)azepane
• IUPAC Traditional name: 2-(2-methoxyphenyl)azepane
• Synonyms: 2-(2-Azepanyl)phenyl methyl ether

Database IDs

• CAS Number: 383129-03-1
• MDL Number: MFCD02663703
• PubChem SID: 160982729
• PubChem CID: 4682013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43208435
• LogD (pH = 7.4): 0.7222677
• Log P: 2.7286253
• Molar Refractivity: 62.1824 cm^3
• Polarizability: 24.712265 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false