2-(4-methoxy-3,5-dimethylphenyl)azepane

• ChemBase ID: 19466
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: c1(cc(c(c(c1)C)OC)C)C1NCCCCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C1CCCCCN1
• InChI: InChI=1S/C15H23NO/c1-11-9-13(10-12(2)15(11)17-3)14-7-5-4-6-8-16-14/h9-10,14,16H,4-8H2,1-3H3
• InChIKey: YTCOHPKUUAJIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-3,5-dimethylphenyl)azepane
• IUPAC Traditional name: 2-(4-methoxy-3,5-dimethylphenyl)azepane
• Synonyms: 2-(4-Methoxy-3,5-dimethylphenyl)azepane

Database IDs

• MDL Number: MFCD05190365
• PubChem SID: 160982773
• PubChem CID: 45075223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53548175
• LogD (pH = 7.4): 1.2231073
• Log P: 3.7554681
• Molar Refractivity: 72.2648 cm^3
• Polarizability: 28.246506 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