N,N-diethylazetidin-3-amine dihydrochloride

• ChemBase ID: 50408
• Molecular Formular: C7H18Cl2N2
• Molecular Mass: 201.13722
• Monoisotopic Mass: 200.08470395
• SMILES: C1C(CN1)N(CC)CC.Cl.Cl
• Canonical SMILES: CCN(C1CNC1)CC.Cl.Cl
• InChI: InChI=1S/C7H16N2.2ClH/c1-3-9(4-2)7-5-8-6-7;;/h7-8H,3-6H2,1-2H3;2*1H
• InChIKey: JEKVHMVVZYZMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethylazetidin-3-amine dihydrochloride
• IUPAC Traditional name: N,N-diethylazetidin-3-amine dihydrochloride
• Synonyms: N,N-Diethyl-3-azetidinamine dihydrochloride

Database IDs

• CAS Number: 55438-75-0
• MDL Number: MFCD18381080
• PubChem SID: 162055171
• PubChem CID: 19423807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7760465
• LogD (pH = 7.4): -1.6923133
• Log P: 0.42762408
• Molar Refractivity: 39.9109 cm^3
• Polarizability: 15.965017 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false