2-(2-methoxy-5-methylphenyl)azepane

• ChemBase ID: 19462
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1C(NCCCC1)c1cc(ccc1OC)C
• Canonical SMILES: COc1ccc(cc1C1CCCCCN1)C
• InChI: InChI=1S/C14H21NO/c1-11-7-8-14(16-2)12(10-11)13-6-4-3-5-9-15-13/h7-8,10,13,15H,3-6,9H2,1-2H3
• InChIKey: BCCPTHINAVILIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxy-5-methylphenyl)azepane
• IUPAC Traditional name: 2-(2-methoxy-5-methylphenyl)azepane
• Synonyms: 2-(2-Methoxy-5-methylphenyl)azepane

Database IDs

• MDL Number: MFCD05190343
• PubChem SID: 160982769
• PubChem CID: 45075221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07734685
• LogD (pH = 7.4): 1.2134072
• Log P: 3.2420466
• Molar Refractivity: 67.2236 cm^3
• Polarizability: 26.47797 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