2-(4-tert-butylphenyl)azepane

• ChemBase ID: 19442
• Molecular Formular: C16H25N
• Molecular Mass: 231.3764
• Monoisotopic Mass: 231.19869981
• SMILES: N1C(c2ccc(C(C)(C)C)cc2)CCCCC1
• Canonical SMILES: CC(c1ccc(cc1)C1CCCCCN1)(C)C
• InChI: InChI=1S/C16H25N/c1-16(2,3)14-10-8-13(9-11-14)15-7-5-4-6-12-17-15/h8-11,15,17H,4-7,12H2,1-3H3
• InChIKey: WAWDVBKVSNHTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)azepane
• IUPAC Traditional name: 2-(4-tert-butylphenyl)azepane
• Synonyms: 2-[4-(tert-Butyl)phenyl]azepane

Database IDs

• MDL Number: MFCD02663722
• PubChem SID: 160982749
• PubChem CID: 3263199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2095996
• LogD (pH = 7.4): 1.8693795
• Log P: 4.4313526
• Molar Refractivity: 74.3851 cm^3
• Polarizability: 29.541304 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false