1-[3-(morpholin-4-yl)propyl]-1,4-diazepane

• ChemBase ID: 92987
• Molecular Formular: C12H25N3O
• Molecular Mass: 227.3464
• Monoisotopic Mass: 227.19976244
• SMILES: N1(CCCN2CCOCC2)CCNCCC1
• Canonical SMILES: O1CCN(CC1)CCCN1CCNCCC1
• InChI: InChI=1S/C12H25N3O/c1-3-13-4-8-14(5-1)6-2-7-15-9-11-16-12-10-15/h13H,1-12H2
• InChIKey: QSSZXFOYGIGJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(morpholin-4-yl)propyl]-1,4-diazepane
• IUPAC Traditional name: 1-[3-(morpholin-4-yl)propyl]-1,4-diazepane
• Synonyms: 1-(3-Morpholin-4-ylpropyl)homopiperazine 97%

Database IDs

• MDL Number: MFCD03094710
• PubChem SID: 162079685
• PubChem CID: 2737525

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.0101366
• LogD (pH = 7.4): -3.464956
• Log P: -0.42569533
• Molar Refractivity: 67.5679 cm^3
• Polarizability: 26.648722 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant