1-[2-(diphenylmethoxy)ethyl]-1,4-diazepane

• ChemBase ID: 77728
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1CCN(CCC1)CCOC(c1ccccc1)c1ccccc1
• Canonical SMILES: N1CCCN(CC1)CCOC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22/h1-6,8-11,20-21H,7,12-17H2
• InChIKey: ZCMCGIXZJYXQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(diphenylmethoxy)ethyl]-1,4-diazepane
• IUPAC Traditional name: 1-[2-(diphenylmethoxy)ethyl]-1,4-diazepane
• Synonyms: 1-[2-(Benzhydryloxy)ethyl]homopiperazine

Database IDs

• MDL Number: MFCD00729027
• PubChem SID: 162042597
• PubChem CID: 2735441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3638024
• LogD (pH = 7.4): 0.5215157
• Log P: 3.1759386
• Molar Refractivity: 95.5478 cm^3
• Polarizability: 37.721622 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183°C/0.5mm

Safety Information

• Storage Warning: Irritant