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

• ChemBase ID: 87756
• Molecular Formular: C12H25N3
• Molecular Mass: 211.347
• Monoisotopic Mass: 211.20484782
• SMILES: N1CCCN(CCCN2CCCC2)CC1
• Canonical SMILES: N1CCCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2
• InChIKey: MGOANZSZEXTOLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01320893
• PubChem SID: 162074796
• PubChem CID: 2737251

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.794968
• LogD (pH = 7.4): -4.71341
• Log P: 0.19860257
• Molar Refractivity: 66.0344 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant