2-(2-phenylethenyl)azepane

• ChemBase ID: 236620
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: C(=C\C1NCCCCC1)/c1ccccc1
• Canonical SMILES: C1CCNC(CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H19N/c1-3-7-13(8-4-1)10-11-14-9-5-2-6-12-15-14/h1,3-4,7-8,10-11,14-15H,2,5-6,9,12H2
• InChIKey: DGEGHBUXYDGKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethenyl)azepane
• IUPAC Traditional name: 2-(2-phenylethenyl)azepane
• Synonyms: 2-(2-phenylethenyl)azepane

Database IDs

• MDL Number: MFCD22196614
• PubChem SID: 164292530
• PubChem CID: 71755748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29408732
• LogD (pH = 7.4): 1.1891886
• Log P: 3.4962122
• Molar Refractivity: 66.0378 cm^3
• Polarizability: 25.783688 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.856

Product Information

• Purity: 95%