2-(2,4,5-trimethylphenyl)azepane

• ChemBase ID: 19426
• Molecular Formular: C15H23N
• Molecular Mass: 217.34982
• Monoisotopic Mass: 217.18304974
• SMILES: c1(cc(c(cc1C)C)C)C1NCCCCC1
• Canonical SMILES: Cc1cc(C)c(cc1C1CCCCCN1)C
• InChI: InChI=1S/C15H23N/c1-11-9-13(3)14(10-12(11)2)15-7-5-4-6-8-16-15/h9-10,15-16H,4-8H2,1-3H3
• InChIKey: DBDSQXSUGPUJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5-trimethylphenyl)azepane
• IUPAC Traditional name: 2-(2,4,5-trimethylphenyl)azepane
• Synonyms: 2-(2,4,5-Trimethylphenyl)azepane

Database IDs

• MDL Number: MFCD08688566
• PubChem SID: 160982733
• PubChem CID: 45075216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2007884
• LogD (pH = 7.4): 1.7891004
• Log P: 4.426561
• Molar Refractivity: 70.8428 cm^3
• Polarizability: 27.53338 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false