1-(oxolan-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 255465
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(CC2OCCC2)CCCNCC1
• Canonical SMILES: N1CCCN(CC1)CC1CCCO1
• InChI: InChI=1S/C10H20N2O/c1-3-10(13-8-1)9-12-6-2-4-11-5-7-12/h10-11H,1-9H2
• InChIKey: JDMRPTSLBHFQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(oxolan-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(tetrahydrofuran-2-ylmethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09040665
• PubChem SID: 164311375
• PubChem CID: 16228726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.854022
• LogD (pH = 7.4): -2.7375808
• Log P: 0.13278988
• Molar Refractivity: 53.8636 cm^3
• Polarizability: 21.43625 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.335

Product Information

• Purity: 95%