1-benzyl-1,5-diazocane

• ChemBase ID: 275685
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: N1(Cc2ccccc2)CCCNCCC1
• Canonical SMILES: C1CNCCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H20N2/c1-2-6-13(7-3-1)12-15-10-4-8-14-9-5-11-15/h1-3,6-7,14H,4-5,8-12H2
• InChIKey: PAISRCAKNXHMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,5-diazocane
• IUPAC Traditional name: 1-benzyl-1,5-diazocane
• Synonyms: 1-benzyl-1,5-diazocane

Database IDs

• MDL Number: MFCD14690309
• PubChem SID: 164331595
• PubChem CID: 23642891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2591143
• LogD (pH = 7.4): -2.194743
• Log P: 1.4986337
• Molar Refractivity: 65.0869 cm^3
• Polarizability: 25.600323 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.868

Product Information

• Purity: 95%